4-Nitrotoluene supplier | CasNO.99-99-0

Name
4-Nitrotoluene
EINECS 202-808-0
CAS No. 99-99-0
Density 1.166 g/cm³
Solubility water: 0.35 g/L (20 °C)
Melting Point 51-54 °C
Formula C₇H₇NO₂
Boiling Point 238 °C at 760 mmHg
Molecular Weight 137.138
Flash Point 106.1 °C
Transport Information UN 3446 6.1/PG 2
Appearance light yellow crystals
Safety 28-37-45-61-27-16
Risk Codes 23/24/25-33-51/53-36/37/38-11
Molecular Structure
Hazard Symbols T; F; N
Synonyms Toluene,p-nitro- (8CI);1-Methyl-4-nitrobenzene;4-Methyl-1-nitrobenzene;4-Methylnitrobenzene;4-Nitrotoluene;4-Nitrotoluol;NSC 9579;p-Methylnitrobenzene;p-Nitrotoluene;para-Nitrotoluene;
PSA 45.82000
LogP 2.42640

Synthetic route

: 104-03-0
4-nitrobenzeneacetic acid

: 99-99-0
1-methyl-4-nitrobenzene

Conditions

Conditions	Yield
copper(I) oxide In acetonitrile at 50℃;	100%
With [Rh(OH)(cod)]2; 1,3-bis-(diphenylphosphino)propane; water; sodium hydroxide In toluene at 100℃; for 16h; Inert atmosphere;	87%
With potassium carbonate In chloroform at 20℃; for 24h; Irradiation; Inert atmosphere;	81%

: 636-98-6
p-nitrobenzene iodide

(CH3)4Sn: (CH3)4Sn

: 99-99-0
1-methyl-4-nitrobenzene

Conditions

Conditions	Yield
polymer supported palladium catalyst In N,N,N,N,N,N-hexamethylphosphoric triamide at 70℃; for 1h; Stille coupling reaction;	100%

: 4-nitrobenzenediazonium o-benzenedisulfonimide

: 594-27-4
tetramethylstannane

: 99-99-0
1-methyl-4-nitrobenzene

Conditions

Conditions	Yield
palladium diacetate In tetrahydrofuran at 40℃; for 0.5h;	100%

: 100-14-1
4-nitrobenzyl chloride

: 99-99-0
1-methyl-4-nitrobenzene

Conditions

Conditions	Yield
With sodium tetrahydroborate; cetyltributylphosphonium bromide In water; toluene at 40℃; for 0h; Product distribution;	99%
With phosphonic Acid; iodine In benzene at 100℃; for 36h; Inert atmosphere;	42%
With tri-n-butyl-tin hydride; 2,2'-azobis(isobutyronitrile) In toluene for 3h; Mechanism; Irradiation;	24%

: 100-11-8
1-bromomethyl-4-nitro-benzene

: 99-99-0
1-methyl-4-nitrobenzene

Conditions

Conditions	Yield
With sodium tetrahydroborate; cetyltributylphosphonium bromide In water; toluene at 18℃; for 0h; Product distribution;	99%
With sodium tetrahydroborate In aq. phosphate buffer at 70℃; for 2.5h; pH=12; Reagent/catalyst; Green chemistry;	95%
With sodium tetrahydroborate In various solvent(s) at 70℃; for 10h;	88%

: potassium (4-methylphenyl)trifluoroborate

: 99-99-0
1-methyl-4-nitrobenzene

Conditions

Conditions	Yield
With bismuth (III) nitrate pentahydrate In toluene at 120℃; for 0.333333h; Reagent/catalyst; Microwave irradiation;	99%
With sodium dihydrogen phosphate monohydrate; dichloro[1,1'-bis(di-t-butylphosphino)ferrocene]palladium(II); sodium nitrite In toluene at 120℃; for 0.5h; Microwave irradiation; Inert atmosphere;	33%

: 106-49-0
p-toluidine

: 99-99-0
1-methyl-4-nitrobenzene

Conditions

Conditions	Yield
With calcium tungstate; dihydrogen peroxide In water at 50℃; for 0.5h; Reagent/catalyst; Green chemistry; Large scale;	98%
With oxaziridinium tetrafluoroborate derived from N-methyl-1,2,3,4-tetrahydroisoquinoline In dichloromethane at 0℃; for 10h;	92%
With 1,9-diperoxynonanedioic acid In acetonitrile at 50℃; for 0.5h;	92%

: 636-98-6
p-nitrobenzene iodide

: 594-27-4
tetramethylstannane

: 99-99-0
1-methyl-4-nitrobenzene

Conditions

Conditions	Yield
With C31H33INPPd In N,N-dimethyl-formamide at 80℃; for 24h; Stille coupling;	98%
With iodophenylbis(triphenylphosphine)palladium In N,N,N,N,N,N-hexamethylphosphoric triamide at 70℃; for 0.5h;	87%

: 108-88-3
toluene

: 99-99-0
1-methyl-4-nitrobenzene

Conditions

Conditions	Yield
With sodium nitrate In neat (no solvent) at 20℃; for 0.05h; Catalytic behavior; Reagent/catalyst; Green chemistry;	96%
With nitric acid; sodium dodecyl-sulfate In water at 25℃; for 0.333333h; Micellar solution; Green chemistry; regioselective reaction;	86%
With tetrammine copper(II) sulphate; nitric acid In dichloromethane; water at 20℃; for 3h; regioselective reaction;	85%

: 2-methyl-5-nitrobenzenediazonium o-benzenedisulfonimide

: 99-99-0
1-methyl-4-nitrobenzene

Conditions

Conditions	Yield
With dihydrogen peroxide In tetrahydrofuran for 0.166667h; Heating;	94%

: 823-96-1
Trimethylboroxine

: 100-00-5
4-chlorobenzonitrile

: 99-99-0
1-methyl-4-nitrobenzene

Conditions

Conditions	Yield
With potassium fluoride; 18-crown-6 ether; bis-phenanthrylimidazolium chloride; palladium diacetate In tetrahydrofuran at 20℃; for 8h; Suzuki-Miyaura coupling;	93%

: 3113-72-2
5-methyl-2-nitrobenzoic acid

: 99-99-0
1-methyl-4-nitrobenzene

Conditions

Conditions	Yield
With sulfolane; sodium hydrogencarbonate at 230℃; for 2.5h; Temperature; Reagent/catalyst;	92%
With copper(l) iodide; triethylamine In dimethyl sulfoxide at 120℃; under 760.051 Torr; for 20h; Inert atmosphere; Schlenk technique;	88%
With copper(I) oxide; 1,10-Phenanthroline In 1-methyl-pyrrolidin-2-one; quinoline at 190℃; for 0.0833333h; Microwave irradiation;	80%
With copper(I) oxide at 120℃; for 24h; Ionic liquid;

: 5720-05-8
4-methylphenylboronic acid

: 99-99-0
1-methyl-4-nitrobenzene

Conditions

Conditions	Yield
With Iron(III) nitrate nonahydrate In toluene at 80℃; for 18h; Catalytic behavior; Reagent/catalyst; Solvent; Temperature; Inert atmosphere;	92%
With N-Bromosuccinimide; [bis(trifluoroacetoxy)iodo]benzene; sodium nitrite In acetonitrile at 20℃; for 3h; regioselective reaction;	92%
With bismuth (III) nitrate pentahydrate In toluene at 70 - 80℃; for 1.5h; Inert atmosphere;	87%

: 108-88-3
toluene

A: 99-99-0
1-methyl-4-nitrobenzene

B: 88-72-2
1-methyl-2-nitrobenzene

Conditions

Conditions	Yield
With nickel ammonium sulfate; nitric acid In chloroform; water at 20℃; for 4h;	A 88% B 12%
With sodium nitrite for 0.0166667h; Reagent/catalyst; Microwave irradiation;	A 82% B 15%
With bismuth(III) nitrate In tetrachloromethane	A 80% B n/a

: 555-16-8
4-nitrobenzaldehdye

: 99-99-0
1-methyl-4-nitrobenzene

Conditions

Conditions	Yield
With n-butylsilane; tris(pentafluorophenyl)borate In dichloromethane	87%
With hydrogen; palladium on activated charcoal In methanol under 760 Torr; for 18h;	33%

: 636-98-6
p-nitrobenzene iodide

: 59201-86-4
tris(diethylamino)sulfonium difluorotrimethylsiliconate

: 99-99-0
1-methyl-4-nitrobenzene

Conditions

Conditions	Yield
π-allyl-palladium chloride In tetrahydrofuran 1.) room temperature; 2.) 50 deg C, 20 h;	86%

: 2417-95-0
p-tolyllithium

: 99-99-0
1-methyl-4-nitrobenzene

Conditions

Conditions	Yield
With dinitrogen tetraoxide In tetrahydrofuran -190 deg C -> room temperature;	86%

: 1747-50-8
4-methyl-N'-[(4-nitrophenyl)methylidene]benzene-1-sulfonohydrazide

: 99-99-0
1-methyl-4-nitrobenzene

Conditions

Conditions	Yield
With dichloro bis(1,4-diazabicyclo[2.2.2]octane)(BH4)Zr(IV); toluene-4-sulfonic acid In sulfolane; N,N-dimethyl-formamide at 110℃; for 6h;	86%

: 17763-80-3
para-nitrophenyl triflate

: potassium trifluoro(methyl)boranuide

: 99-99-0
1-methyl-4-nitrobenzene

Conditions

Conditions	Yield
With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; water; caesium carbonate In tetrahydrofuran Suzuki coupling reaction; Heating;	85%

: 108-88-3
toluene

A: 99-99-0
1-methyl-4-nitrobenzene

B: 88-72-2
1-methyl-2-nitrobenzene

C: 65-85-0
benzoic acid

Conditions

Conditions	Yield
With methanesulfonic acid; 1-butyl-3-methylimidazolium nitrate In water for 48h; Heating / reflux;	A n/a B n/a C 85%
With nitric acid; 1-butyl-3-methylimidazolium nitrate In water for 48h; Heating / reflux;	A n/a B n/a C 85%
With nitric acid; 1-n-butyl-3-methylimidazolium methanesulfonate In water for 48h; Heating / reflux;	A n/a B n/a C 70%
With nitric acid; 1-n-butyl-3-methylimidazolium methanesulfonate In water for 48h; Heating / reflux;	A n/a B n/a C 70%

...Expand

: 108-88-3
toluene

A: 99-99-0
1-methyl-4-nitrobenzene

B: 121-14-2
2,4-dinitrotoluene

C: 606-20-2
2,6-dinitrotoluene

Conditions

Conditions	Yield
With succinic acid anhydride; nitric acid at 4℃; for 50h; Product distribution / selectivity;	A 7.9% B 85% C 6.3%
With nitric acid; dichloroacetic anhydride In dichloromethane at 50℃; for 0.166667h; Time;

...Expand

: 99-94-5
p-Toluic acid

: 99-99-0
1-methyl-4-nitrobenzene

Conditions

Conditions	Yield
With nitronium tetrafluoborate; silver carbonate In N,N-dimethyl acetamide at 90℃; for 12h; Inert atmosphere; Schlenk technique; regioselective reaction;	85%
With 1,3-disulfonic acid imidazolium nitrate In neat (no solvent) at 50℃; for 0.5h; Inert atmosphere;	76%

: 99-97-8
Dimethyl-p-toluidine

: 99-99-0
1-methyl-4-nitrobenzene

Conditions

Conditions	Yield
With tert.-butylhydroperoxide; ammonium iodide; water In dimethyl sulfoxide at 90℃; for 4h; Mechanism; Temperature; Reagent/catalyst; Solvent; Time; Sealed tube;	85%

: C12H13NO4

A: 99-99-0
1-methyl-4-nitrobenzene

B: C11H13NO2

Conditions

Conditions	Yield
With C53H50IrNO2P(1-)*ClO4(1-); 1,8-diazabicyclo[5.4.0]undec-7-ene In tetrahydrofuran at 20℃; for 14h; Reagent/catalyst; Inert atmosphere; Sealed tube; enantioselective reaction;	A n/a B 83%

: 636-98-6
p-nitrobenzene iodide

: 143-36-2
methylmercury(II) iodide

: 99-99-0
1-methyl-4-nitrobenzene

Conditions

Conditions	Yield
With bis(benzonitrile)palladium(II) dichloride; sodium iodide In N,N-dimethyl-formamide at 20℃; for 0.333333h; Inert atmosphere;	82%
With PhPd(PPh3)2 In N,N,N,N,N,N-hexamethylphosphoric triamide at 70℃; for 1.5h; Product distribution; other solvent, reaction time, temperature;	91 % Chromat.
With iodide; iodophenylbis(triphenylphosphine)palladium In acetone at 20℃; for 0.5h;	98 % Chromat.

: 594-27-4
tetramethylstannane

: p-nitrobenzenediazonium hydrogen sulfate

: 99-99-0
1-methyl-4-nitrobenzene

Conditions

Conditions	Yield
palladium diacetate In water; acetonitrile at 20℃; for 2h;	81%
With palladium diacetate In water; acetonitrile at 20℃; for 2h;	81%
palladium diacetate In water; acetonitrile at 20℃; for 2h; other aryldiazonium salts;	81%

: 13061-96-6
dihydroxy-methyl-borane

: 17763-80-3
para-nitrophenyl triflate

: 99-99-0
1-methyl-4-nitrobenzene

Conditions

Conditions	Yield
With potassium carbonate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 In tetrahydrofuran; water for 18h; Suzuki coupling reaction; Heating;	80%

: 586-78-7
para-nitrophenyl bromide

(CH3)4Sn: (CH3)4Sn

: 99-99-0
1-methyl-4-nitrobenzene

Conditions

Conditions	Yield
polymer supported palladium catalyst In N,N-dimethyl-formamide at 70℃; for 4h; Stille coupling reaction;	80%

: 123726-16-9
bis(4-methylphenyl)iodonium trifluoromethanesulfonate

: 99-99-0
1-methyl-4-nitrobenzene

Conditions

Conditions	Yield
With sodium nitrite In ethyl acetate at 70℃; for 16h; Sealed tube;	80%

: 108-88-3
toluene

A: 99-08-1
1-methyl-3-nitrobenzene

B: 99-99-0
1-methyl-4-nitrobenzene

C: 88-72-2
1-methyl-2-nitrobenzene

Conditions

Conditions	Yield
With copper(II) nitrate on K10 montmorillonite; acetic anhydride In tetrachloromethane for 120h; Ambient temperature;	A 1% B 79% C 20%
With nitric acid In trifluoroacetic acid at 25℃; Rate constant;	A 0.7% B 66.7% C 32.6%
With ortho-methylphenyl iodide; potassium nitrate In trifluoroacetic acid for 0.5h; Product distribution; nitration of aromatic compounds in the presence of aryl iodides; other temperatures, other reagents;	A n/a B 64% C 33%

...Expand

: 99-99-0
1-methyl-4-nitrobenzene

: 121-14-2
2,4-dinitrotoluene

Conditions

Conditions	Yield
With nitric acid at 50℃; for 3h;	100%
With nitrourea; sulfuric acid at 25℃; for 24h;	99%
With ethylene glycol dinitrate In sulfuric acid at 0 - 20℃;	99%

: 99-99-0
1-methyl-4-nitrobenzene

: 623-10-9
N-(4-methylphenyl)hydroxylamine

Conditions

Conditions	Yield
With 5% rhodium-on-charcoal; hydrazine hydrate In tetrahydrofuran at 0℃; for 2.5h; Inert atmosphere;	100%
With 5% rhodium-on-charcoal; hydrazine hydrate In tetrahydrofuran at 0℃; Inert atmosphere;	100%
With rhodium contaminated with carbon; hydrazine hydrate In tetrahydrofuran at 0℃; for 2.5h; Inert atmosphere;	100%

: 99-99-0
1-methyl-4-nitrobenzene

: 121-02-8
2-methyl-5-nitrobenzene-1-sulfonyl chloride

Conditions

Conditions	Yield
With chlorosulfonic acid	100%
With chlorosulfonic acid at 60℃; for 20h;	96%
With chlorosulfonic acid at 5 - 140℃; for 22.5h;	80.6%

: 99-99-0
1-methyl-4-nitrobenzene

: 106-49-0
p-toluidine

Conditions

Conditions	Yield
With triethylsilane; palladium dichloride In ethanol at 20℃; for 0.5h; Inert atmosphere;	100%
With hydrazine hydrate In ethanol; water at 80℃; for 1h; chemoselective reaction;	100%
With sodium tetrahydroborate In ethanol; water at 39.84℃; for 2h; Reagent/catalyst;	100%

: 99-99-0
1-methyl-4-nitrobenzene

: 100-11-8
1-bromomethyl-4-nitro-benzene

Conditions

Conditions	Yield
With dihydrogen peroxide; bromine In dichloromethane; water for 4h; Reagent/catalyst; Reflux;	100%
With 2,2'-azobis(isobutyronitrile); hydrogen bromide; dihydrogen peroxide at 70 - 120℃; Reagent/catalyst; Temperature;	99.3%
With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane for 3h; Reflux;	95%

: 99-99-0
1-methyl-4-nitrobenzene

: 108-24-7
acetic anhydride

: 103-89-9
4-Methylacetanilide

Conditions

Conditions	Yield
With ammonium formate; titanium(IV) oxide; β‐cyclodextrin In water for 3.5h; Irradiation; Inert atmosphere;	100%
Stage #1: 1-methyl-4-nitrobenzene With sodium tetrahydroborate In water at 60 - 70℃; Green chemistry; Stage #2: acetic anhydride In water at 60 - 70℃; Green chemistry;	95%
Stage #1: 1-methyl-4-nitrobenzene With sodium tetrahydroborate In water at 20℃; for 0.5h; Green chemistry; Stage #2: acetic anhydride In water at 20℃; for 2.16667h; Green chemistry;	95%

: 109-74-0
propyl cyanide

: 99-99-0
1-methyl-4-nitrobenzene

A: 31144-33-9
N,N-dibutyl-4-methylaniline

B: 10387-24-3
N-butyl-4-methylaniline

Conditions

Conditions	Yield
Stage #1: 1-methyl-4-nitrobenzene With ammonium formate; palladium on activated charcoal In methanol; water at 20℃; Stage #2: propyl cyanide In methanol; water	A n/a B 100%

...Expand

: 99-99-0
1-methyl-4-nitrobenzene

: 107-12-0
propiononitrile

A: 54837-90-0
N-propyl-p-tolylamine

B: 3480-93-1
4-methyl-N,N-dipropylaniline

Conditions

Conditions	Yield
Stage #1: 1-methyl-4-nitrobenzene With ammonium formate; palladium on activated charcoal In methanol; water at 20℃; Stage #2: propiononitrile In methanol; water	A 100% B n/a

...Expand

: 99-99-0
1-methyl-4-nitrobenzene

: 110-13-4
2,5-hexanedione

: 5044-26-8
2,5-dimethyl-1-p-tolyl-1H-pyrrole

Conditions

Conditions	Yield
With formic acid for 12h; Autoclave; Inert atmosphere; Green chemistry;	100%
With indium; acetic acid In toluene at 80℃; for 2.5h; Inert atmosphere;	98%

: 99-99-0
1-methyl-4-nitrobenzene

: 3284-64-8
1-nitro-4-(trichloromethyl)benzene

Conditions

Conditions	Yield
With hypochlorous anhydride In tetrachloromethane at 25℃; for 96h;	99%

: 99-99-0
1-methyl-4-nitrobenzene

: 100-52-7
benzaldehyde

: 1694-20-8
trans-4-nitrostilbene

Conditions

Conditions	Yield
With 18-crown-6 ether; graphitic carbon nitride In toluene at 25℃; for 0.5h; Catalytic behavior; Reagent/catalyst; Temperature; Solvent; Knoevenagel Condensation;	99%
With potassium carbonate at 90℃; for 2h; neat (no solvent); stereoselective reaction;	71%

: 111-71-7
heptanal

: 99-99-0
1-methyl-4-nitrobenzene

: 371959-15-8
N-heptyl-4-methylbenzene amine

Conditions

Conditions	Yield
With Au/Al2O3; hydrogen In toluene at 80℃; under 37503.8 Torr; Temperature; Flow reactor; chemoselective reaction;	99%
With hydrogen In toluene at 110℃; under 22502.3 Torr; Catalytic behavior; Temperature; Flow reactor;	92 %Chromat.

: 99-99-0
1-methyl-4-nitrobenzene

: 106-49-0
p-toluidine

: 589-92-4
1-methylcyclohexan-4-one

: 620-93-9
di-p-tolylamine

Conditions

Conditions	Yield
palladium-carbon In water; N,N-dimethyl-formamide; benzene	98.6%
palladium-carbon In water; N,N-dimethyl-formamide; benzene	98.6%

...Expand

: 99-99-0
1-methyl-4-nitrobenzene

: 5258-64-0
4-nitrotoluene-2-sulfonic acid sodium salt

Conditions

Conditions	Yield
Stage #1: 1-methyl-4-nitrobenzene With chlorosulfonic acid at 115℃; for 3h; Stage #2: With sodium carbonate In water at 20℃;	98.2%

: 99-99-0
1-methyl-4-nitrobenzene

: 7745-93-9
2-bromo-4-nitrotoluene

Conditions

Conditions	Yield
With bromine fluoride In ethanol; chloroform at -40℃; for 1h;	98%
With thallium (III) oxide; trifluoroacetic acid; potassium bromide at 20℃; for 165h;	98%
With N-Bromosuccinimide; sulfuric acid In water at 20℃; for 24h;	93%

: 99-99-0
1-methyl-4-nitrobenzene

: 555-16-8
4-nitrobenzaldehdye

Conditions

Conditions	Yield
With oxygen; 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) diammonium salt In tetrahydrofuran Ambient temperature; laccase from Coriolus versicolor;	98%
With dihydrogen peroxide In acetonitrile at 50 - 80℃; for 24h; Reagent/catalyst;	95%
With nickel-doped graphene carbon nitride nanoparticles; air In ethanol at 25℃; for 8h; Irradiation; Green chemistry;	95%

: 99-99-0
1-methyl-4-nitrobenzene

: 16712-16-6, 64165-14-6, 65387-22-6, 70179-79-2, 540-69-2
ammonium formate

: 3085-54-9
N-(4-methylphenyl)formamide

Conditions

Conditions	Yield
With cobalt nanoparticles coated by N,P-codoped carbon shell pyrolyzed at 800°C In tetrahydrofuran at 120℃; for 12h; Schlenk technique; Inert atmosphere;	98%
With hydrogen; palladium on activated charcoal In acetonitrile at 95℃; for 7h;	89%
With gold nanoparticles supported on titanium dioxide (TiO2) In acetonitrile for 3h; Inert atmosphere; Reflux;	88%
With glycolic Acid at 30℃; for 48h; Catalytic behavior; Reagent/catalyst; Temperature; Irradiation; Inert atmosphere;	85 %Spectr.

: 99-99-0
1-methyl-4-nitrobenzene

: 24424-99-5
di-tert-butyl dicarbonate

: 14618-59-8
N-(tert-butoxycarbonyl)-4-methylaniline

Conditions

Conditions	Yield
Stage #1: 1-methyl-4-nitrobenzene With sodium tetrahydroborate In water at 20℃; for 0.5h; Green chemistry; Stage #2: di-tert-butyl dicarbonate In water at 20℃; for 1.16667h; Green chemistry;	98%
With tin; ammonium chloride In methanol at 25℃; for 4.5h; Sonication;	87%

: 50-00-0
formaldehyd

: 99-99-0
1-methyl-4-nitrobenzene

: 141-97-9
ethyl acetoacetate

: ethyl 3-(N-methyl-N-4-tolylamino)butanoate

Conditions

Conditions	Yield
Stage #1: 1-methyl-4-nitrobenzene; ethyl acetoacetate With Decaborane; palladium on activated charcoal In methanol for 1.5h; Heating; Stage #2: With Decaborane In methanol at 20℃; for 2h; Stage #3: formaldehyd With Decaborane In methanol; water at 20℃; for 3h;	98%

...Expand

4-Nitrotoluene Consensus Reports

Reported in EPA TSCA Inventory.

4-Nitrotoluene Standards and Recommendations

OSHA PEL: TWA 2 ppm (skin)
ACGIH TLV: TWA 2 ppm (skin)
DFG MAK: 5 ppm (28 mg/m³)
DOT Classification: 6.1; Label: Poison

4-Nitrotoluene Analytical Methods

For occupational chemical analysis use NIOSH: Nitrobenzenes 2005.

4-Nitrotoluene Specification

The p-Nitrotoluene with CAS registry number of 99-99-0 is also known as 4-Nnitrophenylmethane. The IUPAC name is 1-Methyl-4-nitrobenzene. It belongs to product categories of 4-Methylnitrobenzene; Organics; Analytical Chemistry; Environmental Endocrine Disruptors; Estradiol, etc. (Environmental Endocrine Disruptors); Solid WasteMethod Specific; 2000/60/ECMore...Close...; 8000 Series Solidwaste Methods; Analytical Standards; AromaticsEnvironmental Standards; Chemical Class; Environmental Standards; European Community: ISO and DIN; ExplosivesEPA;Method 8330Alphabetic; N; NA - NIAnalytical Standards; Nitro CompoundsChromatography; Volatiles/ Semivolatiles. Its EINECS registry number is 202-808-0. In addition, the formula is C₇H₇NO₂ and the molecular weight is 137.14. This chemical is light yellow crystal and should be stored in sealed containers in cool and dry place away from oxidizers, acids and so on.

Physical properties about p-Nitrotoluene are: (1)ACD/LogP: 2.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.41; (4)ACD/LogD (pH 7.4): 2.41; (5)ACD/BCF (pH 5.5): 39.85; (6)ACD/BCF (pH 7.4): 39.85; (7)ACD/KOC (pH 5.5): 486.59; (8)ACD/KOC (pH 7.4): 486.59; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.553; (13)Molar Refractivity: 37.62 cm³; (14)Molar Volume: 117.5 cm³; (15)Surface Tension: 42.6 dyne/cm; (16)Density: 1.166 g/cm³; (17)Flash Point: 106.1 °C; (18)Enthalpy of Vaporization: 45.56 kJ/mol; (19)Boiling Point: 238 °C at 760 mmHg; (20)Vapour Pressure: 0.0669 mmHg at 25 °C.

Preparation of p-Nitrotoluene: it is prepared by reaction of toluene with mixed acid (nitric acid 25% to 30%, 55% to 58% sulfuric acid and water 20% to 21%). Nitrobenzene is separated, washed, caustic washed. At last, the crude nitrotoluene is vacuum distillated and the product is obtained by vacuum distillation, cooling and crystallization.

C₆H₅CH₃+HNO₃→C₇H₇NO₂+H₂O

Uses of p-Nitrotoluene: it is used in manufacture of aniline, toluene diisocyanate, and also used as pesticide, dye, pharmaceutical, plastics additive and synthetic intermediate. Besides, it is used to prepare 2-chloro-4-nitro-toluene. The reaction needs reagents Cl₂O, H₂SO4 and solvent CCl₄. The yield is about 99%.

p-Nitrotoluene is used to prepare 2-chloro-4-nitro-toluene.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. Besides, it is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment and it is highly flammable. During using it, wear suitable gloves and avoid release to the environment. Keep away from sources of ignition. After using it, take off immediately all contaminated clothing. In case of accident or if you feel unwell seek medical advice immediately.

You can still convert the following datas into molecular structure:
1. SMILES: O=[N+]([O-])c1ccc(C)cc1
2. InChI: InChI=1/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
3. InChIKey: ZPTVNYMJQHSSEA-UHFFFAOYAU

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LC50	inhalation	419mg/m³ (419mg/m³)	BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS LIVER: FATTY LIVER DEGERATION BLOOD: METHEMOGLOBINEMIA-CARBOXYHEMOGLOBIN	Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 22(7), Pg. 52, 1978.
mouse	LD50	oral	1231mg/kg (1231mg/kg)		National Technical Information Service. Vol. PB214-270,
rabbit	LD50	oral	1750mg/kg (1750mg/kg)	BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS BLOOD: METHEMOGLOBINEMIA-CARBOXYHEMOGLOBIN LIVER: FATTY LIVER DEGERATION	Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 22(7), Pg. 52, 1978.
rat	LC50	inhalation	975mg/m³ (975mg/m³)	BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS LIVER: FATTY LIVER DEGERATION BLOOD: METHEMOGLOBINEMIA-CARBOXYHEMOGLOBIN	Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 22(7), Pg. 52, 1978.
rat	LD50	intraperitoneal	940mg/kg (940mg/kg)	BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: CYANOSIS LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 24(9), Pg. 15, 1959.
rat	LD50	oral	1960mg/kg (1960mg/kg)		Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 25(8), Pg. 50, 1981.
rat	LD50	skin	> 16gm/kg (16000mg/kg)	LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES LIVER: FATTY LIVER DEGERATION	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 24(9), Pg. 15, 1959.

Product Name

4-Nitrotoluene

Synthetic route

4-Nitrotoluene Consensus Reports

4-Nitrotoluene Standards and Recommendations

4-Nitrotoluene Analytical Methods

4-Nitrotoluene Specification

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