4-Nitrophenylacetic acid supplier

Name
4-Nitrophenylacetic acid
EINECS 203-168-5
CAS No. 104-03-0
Article Data76
CAS DataBase
Density 1.407 g/cm³
Solubility soluble in hot water, ethanol and benzene, slightly soluble in cold water
Melting Point 153-156 °C
Formula C₈H₇NO₄
Boiling Point 377.6 °C at 760 mmHg
Molecular Weight 181.148
Flash Point 171.6 °C
Transport Information
Appearance beige to yellow crystalline powder
Safety 26-36-37/39
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms Aceticacid, (p-nitrophenyl)- (6CI,8CI);(4-Nitrophenyl)acetic acid;(p-Nitrophenyl)acetic acid;2-(4-Nitrophenyl)acetic acid;2-(p-Nitrophenyl)aceticacid;4-Nitrobenzeneacetic acid;NSC 5398;p-Nitro-a-toluic acid;
PSA 83.12000
LogP 1.74510

Synthetic route

: 555-21-5
4-Nitrophenylacetonitrile

: 104-03-0
4-nitrobenzeneacetic acid

Conditions

Conditions	Yield
With potassium phosphate buffer at 30℃; for 24h; Rhodococcus sp. AJ270 cells;	99.4%
With sulfuric acid In water for 10h; Reflux;	99%
With sulfuric acid In water for 0.5h; Reflux;	98%

: 79054-43-6
[(E)-1-Dimethylamino-2-(4-nitro-phenyl)-vinyl]-phosphonic acid diethyl ester

: 104-03-0
4-nitrobenzeneacetic acid

Conditions

Conditions	Yield
With hydrogen bromide at 100℃; for 0.166667h;	98%
With water; hydrogen bromide at 100℃; for 0.166667h; Inert atmosphere;	98%

: 2945-08-6
methyl (4-nitrophenyl)acetate

: 104-03-0
4-nitrobenzeneacetic acid

Conditions

Conditions	Yield
With sulfuric acid for 2h; Heating;	96%

: 53274-19-4
4-methylphenyl 4-nitrophenylacetate

A: 106-44-5
p-cresol

B: 104-03-0
4-nitrobenzeneacetic acid

Conditions

Conditions	Yield
With barium dihydroxide In water; dimethyl sulfoxide at 30℃; Rate constant; Mechanism;	A 92% B 90%

: 4-nitro-N-(2,3,4,6-tetra-O-pivaloyl-D-glucopyranosyl)phenylglycinonitrile

A: 104-03-0
4-nitrobenzeneacetic acid

B: 888963-33-5
N-(2,3,4,6-tetra-O-pivaloyl-D-glucopyranosyl)amine

Conditions

Conditions	Yield
With hydrogen bromide; acetic acid In dichloromethane; water at 20℃; for 0.5h;	A 92% B n/a

: 168897-62-9
2-(4-nitrophenyl)-1-(pyrrolidin-1-yl)ethan-1-one

: 104-03-0
4-nitrobenzeneacetic acid

Conditions

Conditions	Yield
With hydrogenchloride In 1,4-dioxane for 12h; Heating;	91%

: 15727-47-6
allyl 2-(4-nitrophenyl)acetate

: 104-03-0
4-nitrobenzeneacetic acid

Conditions

Conditions	Yield
Stage #1: allyl 2-(4-nitrophenyl)acetate With sodium tetrahydroborate In dimethyl sulfoxide at 20℃; Stage #2: With hydrogenchloride; water In dimethyl sulfoxide for 0.5h; chemoselective reaction;	89%

: 1197-55-3
4-aminophenylacetic acid

: 104-03-0
4-nitrobenzeneacetic acid

Conditions

Conditions	Yield
With dihydrogen peroxide; acetonitrile In aq. buffer at 20℃; for 20h; pH=11; Green chemistry;	88%
With Oxone; sodium hydroxide In water; acetone at 8℃; buffer (NaHCO3);	81%
With Streptomyces thioluteus para-aminobenzoate N-oxygenase

: 54075-25-1
4-nitro-α-(trichloromethyl)benzyl alcohol

: 104-03-0
4-nitrobenzeneacetic acid

Conditions

Conditions	Yield
Stage #1: 4-nitro-α-(trichloromethyl)benzyl alcohol With sodium tetrahydroborate; diphenyl diselenide In ethanol Inert atmosphere; Stage #2: With sodium hydroxide In ethanol at 40℃; for 48h; Inert atmosphere;	85%

: [(Z)-1-Methylsulfanyl-2-(4-nitro-phenyl)-vinyl]-phosphonic acid diethyl ester

: 104-03-0
4-nitrobenzeneacetic acid

Conditions

Conditions	Yield
With hydrogenchloride Heating;	83%

: 124-38-9
carbon dioxide

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

: 104-03-0
4-nitrobenzeneacetic acid

Conditions

Conditions	Yield
With Cu nanoparticles/Pd nanoparticles/reduced graphene oxide nanocomposite modified glassy carbon electrode Reagent/catalyst;	76%

: 2201-11-8
1,1,1-trichloro-2-(4-nitrophenyl)-ethane

A: 104-03-0
4-nitrobenzeneacetic acid

B: 114980-31-3
1-(2-Chloro-2,2-difluoro-ethyl)-4-nitro-benzene

Conditions

Conditions	Yield
With hydrogen fluoride	A 64% B 9%

: C16H15NO5S

A: 104-03-0
4-nitrobenzeneacetic acid

B: 62-23-7
4-nitro-benzoic acid

Conditions

Conditions	Yield
With ammonium cerium (IV) nitrate; oxygen In acetonitrile at 20 - 50℃; for 4h;	A 60% B 26%

: 156776-69-1
C9H9ClN2O4

A: 104-03-0
4-nitrobenzeneacetic acid

B: 121989-36-4
1-Methoxy-6-nitro-1,3-dihydro-indol-2-one

Conditions

Conditions	Yield
With silver carbonate; trifluoroacetic acid at 0℃; for 0.5h;	A 56% B 32%

: 201230-82-2
carbon monoxide

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

: 104-03-0
4-nitrobenzeneacetic acid

Conditions

Conditions	Yield
With cobalt(II) pyridine-2-carboxylate; palladium diacetate; sodium hydroxide In methanol at 150℃; under 11251.1 Torr; for 6h; Autoclave;	46%
With palladium hydroxide, 20 wt% on carbon; tetrabutylammomium bromide; water In tetrahydrofuran at 110℃; under 7500.75 Torr; for 4h; Sealed tube; Autoclave;	38%

: 103-82-2
phenylacetic acid

A: 104-03-0
4-nitrobenzeneacetic acid

B: 3740-52-1
2-(2-nitrophenyl)acetic acid

C: 1877-73-2
3-nitro-benzeneacetic acid

Conditions

Conditions	Yield
With nitric acid In dichloromethane for 24h; Ambient temperature;	A 43 % Chromat. B 38% C 10 % Chromat.
With nitric acid In dichloromethane for 1h; Product distribution; Mechanism; Ambient temperature; other substituted aromatic compounds; var. solvent; competitive nitrations;	A 43 % Chromat. B 47 % Chromat. C 10 % Chromat.
With nitric acid In dichloromethane for 1h; Ambient temperature;	A 43 % Chromat. B 47 % Chromat. C 10 % Chromat.
With nitric acid In dichloromethane for 24h; Ambient temperature;	A 23 % Chromat. B 66 % Chromat. C 11 % Chromat.

...Expand

: 140233-85-8
(S)-N-((S)-1-Methoxycarbonyl-2-phenyl-ethyl)-3-[2-(4-nitro-phenyl)-acetylamino]-succinamic acid

A: 104-03-0
4-nitrobenzeneacetic acid

B: 22839-47-0
L-Asp-L-Phe-OMe

Conditions

Conditions	Yield
With penicillin amidase at 25℃; for 8.3h; Rate constant; Product distribution;	A n/a B 30%

: 103-82-2
phenylacetic acid

: 104-03-0
4-nitrobenzeneacetic acid

Conditions

Conditions	Yield
With nitric acid

: 103-82-2
phenylacetic acid

A: 104-03-0
4-nitrobenzeneacetic acid

B: 3740-52-1
2-(2-nitrophenyl)acetic acid

Conditions

Conditions	Yield
With nitric acid
With sulfuric acid; water; nitric acid man giesst auf Eis;
With benzyltriphenylphosphonium nitrate; Methanesulfonic anhydride at 20℃; for 0.333333h;
With nitric acid; phosphorus pentoxide; silica gel at 20℃; for 0.116667h; Title compound not separated from byproducts;
With sulfuric acid; nitric acid at 20 - 90℃; for 0.333333h;

: 60-29-7
diethyl ether

: 623-11-0
1-methyl-4-nitrosobenzene

: 4033-88-9
2-(4-nitrophenyl)malonic acid dimethyl ester

: 104-03-0
4-nitrobenzeneacetic acid

...Expand

: 29704-38-9
(4-nitrophenyl)acetic acid tert-butyl ester

: 104-15-4
toluene-4-sulfonic acid

: 71-43-2
benzene

A: 104-03-0
4-nitrobenzeneacetic acid

B: 115-11-7
isobutene

...Expand

: 619-72-7
4-nitrobenzonitrile

: 104-03-0
4-nitrobenzeneacetic acid

Conditions

Conditions	Yield
With sulfuric acid

: 6335-82-6
phenyl 4-nitrophenylacetate

A: 104-03-0
4-nitrobenzeneacetic acid

B: 108-95-2
phenol

Conditions

Conditions	Yield
With barium dihydroxide In water; dimethyl sulfoxide at 30℃; Rate constant; Mechanism;

: 53218-11-4
p-Nitrophenylessigsaeure-(p-chlorphenylester)

A: 104-03-0
4-nitrobenzeneacetic acid

B: 106-48-9
4-chloro-phenol

Conditions

Conditions	Yield
With barium dihydroxide In water; dimethyl sulfoxide at 30℃; Rate constant; Mechanism;

: 53218-13-6
4-methoxyphenyl 4-nitrophenylacetate

A: 104-03-0
4-nitrobenzeneacetic acid

B: 150-76-5
4-methoxy-phenol

Conditions

Conditions	Yield
With barium dihydroxide In water; dimethyl sulfoxide at 30℃; Rate constant; Mechanism;

: 21997-26-2
3-nitrophenyl 4-nitrophenylacetate

A: 554-84-7
meta-nitrophenol

B: 104-03-0
4-nitrobenzeneacetic acid

Conditions

Conditions	Yield
With barium dihydroxide In water; dimethyl sulfoxide at 30℃; Rate constant; Mechanism;

: 35665-94-2
4-nitrophenyl p-nitrophenylacetate

A: 100-02-7
4-nitro-phenol

B: 104-03-0
4-nitrobenzeneacetic acid

Conditions

Conditions	Yield
With barium dihydroxide In water; dimethyl sulfoxide at 30℃; Rate constant; Mechanism;

: 555-21-5
4-Nitrophenylacetonitrile

A: 104-03-0
4-nitrobenzeneacetic acid

B: 6321-12-6
2-(4-nitrophenyl)acetamide

Conditions

Conditions	Yield
With immobilized activated nitrilase In water Rate constant; Ambient temperature; effect of β-cyclodextrin;
With water In dimethyl sulfoxide at 26℃; for 4h; pH=7; aq. phosphate buffer;	A 80 %Chromat. B 17 %Chromat.

: 1222-98-6
4-nitrochalcone

A: 104-03-0
4-nitrobenzeneacetic acid

B: 65-85-0
benzoic acid

Conditions

Conditions	Yield
With sulfuric acid; periodate; ruthenium(III) In acetic acid at 50℃; Mechanism; Rate constant;
With sulfuric acid; acetic acid; ruthenium trichloride at 24.85 - 39.85℃; Kinetics; Catalytic oxidation;

: 75993-62-3
(4-Nitro-phenyl)-acetic acid 3-chloro-phenyl ester

A: 108-43-0
3-monochlorophenol

B: 104-03-0
4-nitrobenzeneacetic acid

Conditions

Conditions	Yield
With barium dihydroxide In water; dimethyl sulfoxide at 30℃; Rate constant; Mechanism;

: 67-56-1
methanol

: 104-03-0
4-nitrobenzeneacetic acid

: 2945-08-6
methyl (4-nitrophenyl)acetate

Conditions

Conditions	Yield
With hydrogenchloride for 1h; Heating;	100%
With hydrogenchloride for 12h; Reflux;	100%
With sulfuric acid	98%

: 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%

: 104-03-0
4-nitrobenzeneacetic acid

: 50434-36-1
4-nitrophenylacetyl chloride

Conditions

Conditions	Yield
With phosphorus pentachloride at 100℃; for 0.166667h;	100%
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 0 - 20℃; for 3h;	100%
With oxalyl dichloride; N,N-dimethyl-formamide In tetrahydrofuran for 2h;	100%

: 104-03-0
4-nitrobenzeneacetic acid

: 101-83-7
N-cyclohexyl-cyclohexanamine

: C8H7NO4*C12H23N

Conditions

Conditions	Yield
In methanol at 20℃;	100%

: 64-17-5
ethanol

: 104-03-0
4-nitrobenzeneacetic acid

: 5445-26-1
ETHYL 4-NITROPHENYLACETATE

Conditions

Conditions	Yield
With sulfuric acid	99%
With sulfuric acid for 2h; Reflux;	95%
With thionyl chloride at 20℃; for 16h;	95%

: 104-03-0
4-nitrobenzeneacetic acid

: 1197-55-3
4-aminophenylacetic acid

Conditions

Conditions	Yield
With hydrogen In ethyl acetate under 760.051 Torr; for 1.5h; Heating; Flow reactor; Green chemistry;	99%
With iron(III) chloride; hydrazine hydrate In water at 90℃; for 1h; Temperature; Inert atmosphere;	97.6%
With ammonium formate; palladium on activated charcoal In methanol for 0.166667h; Ambient temperature;	86%

: 104-03-0
4-nitrobenzeneacetic acid

: 13797-13-2
α-(p-nitrophenyl)-β-(N-piperidyl)propionic aicd

Conditions

Conditions	Yield
	99%

: 104-03-0
4-nitrobenzeneacetic acid

: 74-88-4
methyl iodide

: 59115-08-1
methyl 2-methyl-2-(4-nitrophenyl)propanoate

Conditions

Conditions	Yield
With 18-crown-6 ether; sodium hydride In DMF (N,N-dimethyl-formamide) at 0 - 25℃;	99%
Stage #1: 4-nitrobenzeneacetic acid With 18-crown-6 ether; sodium hydride In N,N-dimethyl-formamide for 0.5h; Cooling with ice; Stage #2: methyl iodide In N,N-dimethyl-formamide at 20℃; for 14h;	2.50 g

: 104-03-0
4-nitrobenzeneacetic acid

: 2-[(1,1'-biphenyl)-4-yl]-N-(3-methoxycarbonylmethyl-4-methoxyphenethyl)acetamide

: 1-[(1,1'-biphenyl)-4-methyl]-N-(4-nitrophenyl)acetyl-6-methoxycarbonylmethyl-7-methoxy-1,2,3,4-tetrahydroisoquinoline

Conditions

Conditions	Yield
With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; triethylamine In acetonitrile at 25℃; for 0.583333h;	99%

: 104-03-0
4-nitrobenzeneacetic acid

: 5445-26-1
ETHYL 4-NITROPHENYLACETATE

Conditions

Conditions	Yield
With thionyl chloride In ethanol at 20℃; for 1.5h;	98.6%
With sulfuric acid In ethanol

: 104-03-0
4-nitrobenzeneacetic acid

: 107-18-6
allyl alcohol

: 15727-47-6
allyl 2-(4-nitrophenyl)acetate

Conditions

Conditions	Yield
With dmap; dicyclohexyl-carbodiimide In dichloromethane at 20℃; for 15.1667h; Inert atmosphere; Cooling with ice;	98%
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 0 - 20℃; Inert atmosphere;	96%
With dmap; N-cyclohexyl-N'-β-(4-methylmorpholinium)ethylcarbodiimide p-toluenesulfonate In dichloromethane for 4h; Ambient temperature;
With dicyclohexyl-carbodiimide In dichloromethane for 3h;

: 104-03-0
4-nitrobenzeneacetic acid

: 100-51-6
benzyl alcohol

: 6035-06-9
benzyl 2-(4-nitrophenyl)acetate

Conditions

Conditions	Yield
tetrachlorobis(tetrahydrofuran)hafnium(IV) In toluene for 18h; Heating;	98%
With molecualar sevies 4A; tetrachlorobis(tetrahydrofuran)hafnium(IV) In toluene at 120℃; for 18h;	98%
With dmap; N-cyclohexyl-N'-β-(4-methylmorpholinium)ethylcarbodiimide p-toluenesulfonate In dichloromethane for 4h; Ambient temperature;

: 104-03-0
4-nitrobenzeneacetic acid

: 15-hydroxymibemycin

: C40H49NO11

Conditions

Conditions	Yield
With copper(l) iodide; trifluorormethanesulfonic acid In dichloromethane at 20℃; for 0.25h;	98%

: 104-03-0
4-nitrobenzeneacetic acid

: 616-29-5
1,3-Diamino-2-hydroxypropane

: 1581270-57-6
N,N'-(2-hydroxypropane-1,3-diyl)bis(2-(4-nitrophenyl)acetamide)

Conditions

Conditions	Yield
With 4-methyl-morpholine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane; N,N-dimethyl-formamide at 0 - 20℃; for 24h; pH=8;	98%

: 104-03-0
4-nitrobenzeneacetic acid

: tris(2-methoxy-5-bromophenyl)antimony

: tris(5-bromo-2-methoxyphenyl)antimony bis(4-nitrophenylacetate)

Conditions

Conditions	Yield
With dihydrogen peroxide In diethyl ether at 20℃; for 24h;	98%

: 104-03-0
4-nitrobenzeneacetic acid

: methyl 2-bromo-3-(4-nitrophenyl)-2H-azirine-2-carboxylate

: methyl 2-amino-3,4-bis(4-nitrophenyl)-5-oxo-2,5-dihydrofuran-2-carboxylate

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile at 20℃; for 48h; Reagent/catalyst; regioselective reaction;	98%

: 104-03-0
4-nitrobenzeneacetic acid

: 2144-08-3
2,3,4-trihydroxybenzylaldehyde

: 7,8-diacetoxy-3-(4-nitrophenyl)coumarin

Conditions

Conditions	Yield
Stage #1: 4-nitrobenzeneacetic acid; 2,3,4-trihydroxybenzylaldehyde With acetic anhydride; triethylamine at 90℃; Stage #2: In diethyl ether at 20℃;	97%

: 104-03-0
4-nitrobenzeneacetic acid

: 38235-77-7
(R)-N-benzyl-1-phenylethylamine

: (R)-N-benzyl-2-(4-nitrophenyl)-N-(1-phenylethyl)acetamide

Conditions

Conditions	Yield
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In dichloromethane at 20℃; for 14h; Inert atmosphere;	97%

: 104-03-0
4-nitrobenzeneacetic acid

: 100-27-6
2-(4-nitrophenyl)ethanol

Conditions

Conditions	Yield
With lithium aluminium tetrahydride In diethyl ether at 50℃; for 3h; Temperature; Inert atmosphere;	96.5%
With chloro-trimethyl-silane; indium(III) bromide; 1,1,3,3-Tetramethyldisiloxane In chloroform at 60℃; for 1h; Inert atmosphere;	75%
With dimethylsulfide borane complex In tetrahydrofuran at 20℃; for 1h;

: 104-03-0
4-nitrobenzeneacetic acid

: 78507-53-6
4-nitrophenylacetyl fluoride

Conditions

Conditions	Yield
With pyridine; trifluoro-[1,3,5]triazine In acetonitrile at 20℃; for 3.5h;	96%

: 104-03-0
4-nitrobenzeneacetic acid

: 79-19-6
thiosemicarbazide

: 247225-84-9
2-amino-5-(4-nitrobenzyl)-1,3,4-thiadiazole

Conditions

Conditions	Yield
With trichlorophosphate at 75℃; for 8h;	96%
Stage #1: 4-nitrobenzeneacetic acid; thiosemicarbazide With trichlorophosphate for 4.75h; Reflux; Stage #2: With potassium hydroxide	78%
With sulfuric acid at 80℃; for 7h; Cooling with ice;	55%

: 111-87-5
octanol

: 104-03-0
4-nitrobenzeneacetic acid

: (4-nitro-phenyl)-acetic acid octyl ester

Conditions

Conditions	Yield
With trifluorormethanesulfonic acid at 80℃; for 18h; Sealed tube;	96%

: 104-03-0
4-nitrobenzeneacetic acid

: 69963-46-8
3-(pyridin-3-yl)prop-2-en-1-ol

: C16H14N2O4

Conditions

Conditions	Yield
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 0 - 20℃; Inert atmosphere;	96%

: 104-03-0
4-nitrobenzeneacetic acid

: 854154-95-3
4'-methoxy-N-(azulen-1-ylmethylene)aniline

: 1-[(E)-2-(4-nitrophenyl)vinyl]azulene

Conditions

Conditions	Yield
for 4h; Heating;	95%

: 104-03-0
4-nitrobenzeneacetic acid

: 97-51-8
5-Nitrosalicylaldehyde

: 22131-84-6
6-nitro-3-p-nitrophenylchromen-2-one

Conditions

Conditions	Yield
With acetic anhydride; sodium hydride at 20℃; for 3h;	95%
With acetic anhydride; acetic acid In water; toluene	70%
With acetic anhydride; sodium hydride In mineral oil at 20℃; for 3h; Schlenk technique;

: 2033-24-1
cycl-isopropylidene malonate

: 104-03-0
4-nitrobenzeneacetic acid

: 920525-60-6
2,2-dimethyl-5-(2-(4-nitrophenyl)-acetyl)-[1,3]dioxane-4,6-dione

Conditions

Conditions	Yield
With dmap; dicyclohexyl-carbodiimide In dichloromethane at 20℃;	95%

: 104-03-0
4-nitrobenzeneacetic acid

: 75-65-0
tert-butyl alcohol

: 29704-38-9
(4-nitrophenyl)acetic acid tert-butyl ester

Conditions

Conditions	Yield
With pyridine; trichlorophosphate In chloroform for 5h;	95%
With pyridine; trichlorophosphate In dichloromethane at 20℃; for 12h;	93%
With pyridine; trichlorophosphate In chloroform at 0 - 20℃; for 5h;	90%
With dmap; dicyclohexyl-carbodiimide In dichloromethane for 3h;

4-Nitrophenylacetic acid Consensus Reports

Reported in EPA TSCA Inventory.

4-Nitrophenylacetic acid Specification

The IUPAC name of this chemical is 2-(4-nitrophenyl)acetic acid. With the CAS registry number 104-03-0 and EINECS 203-168-5, it is also named as Acetic acid, (p-nitrophenyl)-. The product's categories are Benzene Derivatives; Fine Chemical & Intermediates; Aromatic Phenylacetic Acids and Derivatives; Organic Acids; Carbonyl Compounds; Carboxylic Acids. It is beige to yellow crystalline powder which soluble in hot water, ethanol and benzene, slightly soluble in cold water. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.41; (4)ACD/LogD (pH 7.4): -2.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.52; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 72.12 Å²; (13)Index of Refraction: 1.597; (14)Molar Refractivity: 43.91 cm³; (15)Molar Volume: 128.7 cm³; (16)Surface Tension: 61.9 dyne/cm; (17)Enthalpy of Vaporization: 65.97 kJ/mol; (18)Vapour Pressure: 2.26E-06 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 181.037508; (21)MonoIsotopic Mass: 181.037508; (22)Topological Polar Surface Area: 83.1; (23)Heavy Atom Count: 13; (24)Complexity: 203.

Preparation of 4-Nitrophenylacetic acid: It can be obtained by the hydrolysis of p-nitrophenyl acetonitrile. Heating and refluxing the mixture of p-nitrophenyl acetonitrile, concentrated sulfuric acid and water for 15min. Then poured reactants into ice water to separate out crystal. After filtration, using ice water to wash filter cake. Finally, after recrystallization, we can get the product.

Uses of 4-Nitrophenylacetic acid: It is mainly used in pharmaceutical and other organic synthesis. It can also be used for biochemical studies. What's more, it can react with benzaldehyde to get 1-nitro-4-trans-styryl-benzene. This reaction needs reagent piperidine at temperature of 140 °C. The reaction time is 2 hours. The yield is 85%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)Cc1ccc(cc1)[N+]([O-])=O
2. InChI:InChI=1/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)
3. InChIKey:YBADLXQNJCMBKR-UHFFFAOYAV

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	830mg/kg (830mg/kg)		Farmaco, Edizione Scientifica. Vol. 13, Pg. 286, 1958.
rat	LD	oral	> 500mg/kg (500mg/kg)		National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 32, 1953.

Product Name

4-Nitrophenylacetic acid

Synthetic route

4-Nitrophenylacetic acid Consensus Reports

4-Nitrophenylacetic acid Specification

Related Products

Hot Products