5-Chloro-2-nitrobenzotrifluoride supplier

Name
5-Chloro-2-nitrobenzotrifluoride
EINECS 204-280-7
CAS No. 118-83-2
Article Data6
CAS DataBase
Density 1.537 g/cm³
Solubility 168 mg/L (20 °C) in water
Melting Point 21 °C
Formula C₇H₃ClF₃NO₂
Boiling Point 231.7 °C at 760 mmHg
Molecular Weight 225.555
Flash Point 93.9 °C
Transport Information 2810
Appearance colorless to light yellow liquid
Safety 26-28-36/39-36/37/39
Risk Codes 20/21/22-36/37/38
Molecular Structure
Hazard Symbols Xn,Xi
Synonyms Toluene,5-chloro-a,a,a-trifluoro-2-nitro- (8CI);2-Nitro-5-chlorobenzotrifluoride;4-Chloro-2-(trifluoromethyl)nitrobenzene;4-Nitro-3-trifluoromethyl-1-chlorobenzene;5-Chloro-2-nitro-1-(trifluoromethyl)benzene;5-Chloro-alpha,alpha,alpha-trifluoro-2-nitrotoluene;Benzene,4-chloro-1-nitro-2-(trifluoromethyl)-;
PSA 45.82000
LogP 3.79020

Synthetic route

: 1-nitroso-2-(trifluoromethyl)benzene

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

Conditions

Conditions	Yield
Stage #1: 1-nitroso-2-(trifluoromethyl)benzene With 2,6-di-tert-butyl-4-methyl-phenol; copper dichloride In acetonitrile at 20℃; under 760.051 Torr; for 2h; Stage #2: With Oxone In water; acetonitrile at 20℃; under 760.051 Torr; for 24h; regioselective reaction;	49%

: 393-11-3
4-nitro-3-(trifluoromethyl)benzeneamine

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

Conditions

Conditions	Yield
Diazotization.Behandlung der Diazoniumsalz-Loesung mit CuSO4 oder CuCl in wss. HCl in der Waerme;

: 98-15-7
3-chlorotrifluoromethylbenzene

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

Conditions

Conditions	Yield
With nitric acid
With sulfuric acid; nitric acid
With sulfuric acid; nitric acid
With nitric acid

: 7697-37-2
nitric acid

: 98-15-7
3-chlorotrifluoromethylbenzene

A: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

B: 386-70-9
6-chloro-2-trifluoromethylnitrobenzene

...Expand

: 7664-93-9
sulfuric acid

: 7697-37-2
nitric acid

: 98-15-7
3-chlorotrifluoromethylbenzene

A: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

B: 386-70-9
6-chloro-2-trifluoromethylnitrobenzene

...Expand

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

: 536-74-3
phenylacetylene

: 1-Nitro-4-phenylethynyl-2-trifluoromethyl-benzene

Conditions

Conditions	Yield
With copper(l) iodide; cis,cis,cis-tetrakis[(diphenylphosphanyl)methyl]cyclopentane; potassium carbonate; bis(η3-allyl-μ-chloropalladium(II)) In N,N-dimethyl-formamide at 100℃; for 20h;	91%

: 10203-58-4
(2-methylpropyl)-propanedioic acid, diethyl ester

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

: 1168133-76-3
diethyl 2-isobutyl-2-(4-nitro-3-(trifluoromethyl)phenyl)malonate

Conditions

Conditions	Yield
Stage #1: (2-methylpropyl)-propanedioic acid, diethyl ester With sodium hydride In N,N-dimethyl-formamide at 0 - 25℃; Cooling with ice bath; Stage #2: 5-chloro-2-nitrotrifluoromethylbenzene In N,N-dimethyl-formamide at 20 - 25℃; for 48h;	87%
Stage #1: (2-methylpropyl)-propanedioic acid, diethyl ester With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0 - 20℃; for 0.666667h; Stage #2: 5-chloro-2-nitrotrifluoromethylbenzene In N,N-dimethyl-formamide; mineral oil at 20℃; for 48h;	87%

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

: 74-89-5
methylamine

: 52807-22-4
N-methyl-4'-nitro-3'-(trifluoromethyl)aniline

Conditions

Conditions	Yield
With sodium carbonate In ethanol at 70℃; for 36h;	87%

: 10576-12-2
ethyl acetohydroximate

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

: C11H11F3N2O4

Conditions

Conditions	Yield
With sodium hydroxide In N,N-dimethyl-formamide at 30℃; for 1.5h; Sonication;	86%

: 67-56-1
methanol

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

: 344-39-8
4-methoxy-1-nitro-2-(trifluoromethyl)benzene

Conditions

Conditions	Yield
With sodium at 20℃; for 6h;	81.4%

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

: 120-20-7
2-(3,4-dimethoxyphenyl)-ethylamine

: 1215018-67-9
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitro-3-(trifluoromethyl)aniline

Conditions

Conditions	Yield
With sodium carbonate In acetonitrile for 16h; Reflux;	76%

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

: 344-39-8
4-methoxy-1-nitro-2-(trifluoromethyl)benzene

Conditions

Conditions	Yield
With sodium methylate In methanol; dichloromethane; water	75%
With sodium methylate In methanol for 15h; Heating / reflux;

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

: 14752-66-0
sodium p-chlorobenzenesulphinate

: 150690-64-5
2,5-bis(4-chlorobenzenesulphonyl)benzotrifluoride

Conditions

Conditions	Yield
In N,N-dimethyl acetamide at 140℃; for 0.25h;	74%
In N,N-dimethyl acetamide for 0.25h; Heating;

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

: 80-70-6
N,N,N',N'-tetramethylguanidine

: N,N-dimethyl-4-nitro-3-(trifluoromethyl)aniline

Conditions

Conditions	Yield
at 20 - 100℃;	71%

: 627-35-0
methyl-n-propylamine

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

: N-methyl-4-nitro-N-propyl-3-(trifluoromethyl)aniline

Conditions

Conditions	Yield
With sodium carbonate In ethanol at 70℃; for 36h;	70%

: 58201-22-2
[1,2-bis(diphenylphosphino)ethane]tricarbonylruthenium

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

: Ru(1,2-bis(diphenylphosphino)ethane)(CO)2[η(2)-ON-4-chloro-2-(trifluoromethyl)phenyl]

B: 124-38-9
carbon dioxide

Conditions

Conditions	Yield
In tetrahydrofuran inert atmosphere; standing (10-15 min); concn. (vac.), cooling (-78°C), addn. hexane, filtn., washing(hexane), drying (N2 or vac.); elem. anal.;	A 68% B n/a

...Expand

: 221324-87-4
Ru(CO)3(bis(2,6-iPr2C6H3-imino)acenaphthene)

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

: Ru(CO)2(bis(2,6-iPr2C6H3-imino)acenaphthene)(η(2)-ONC6H3-4-Cl,2-CF3)

Conditions

Conditions	Yield
In toluene N2 atmosphere; 0°C, stirring (3 h); evapn. to dryness (room temp.), suspn. (hexane), filtration, drying (vac.), elem. anal.;	67%

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

: 15252-44-5
1-amino-pent-4-yne

: (4-nitro-3-(trifluoromethyl)phenyl)pent-4-yn-1-ylamine

Conditions

Conditions	Yield
With potassium carbonate In dimethyl sulfoxide at 85℃; for 24h; Sealed tube;	65%

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

: 109-76-2
Trimethylenediamine

: 1032995-12-2
N-(3-aminopropyl)-3-(trifluoromethyl)-4-nitrobenzenamine

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile for 72h; Reflux;	60%
Stage #1: Trimethylenediamine With sodium carbonate In ethanol for 0.25h; Reflux; Stage #2: 5-chloro-2-nitrotrifluoromethylbenzene In ethanol for 72h; Reflux;	45%
With sodium carbonate In ethanol for 72h; Heating;

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

: 75-86-5
2-hydroxy-2-methylpropanenitrile

: 320-36-5
4-nitro-3-trifluoromethylbenzonitrile

Conditions

Conditions	Yield
With [Pd(cinnamyl)Cl]2; N-ethyl-N,N-diisopropylamine; XPhos In isopropyl alcohol at 80℃; for 2h; Inert atmosphere;	55%

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

: 51857-17-1
tert-butyl N-(6-aminohexyl)carbamate

: C18H26F3N3O4

Conditions

Conditions	Yield
With sodium carbonate In acetonitrile for 19h; Reflux;	52%

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

: 107403-12-3
3-hydroxy-5-tert-butylisoxazole

: 119116-37-9
5-t-butyl-2-(4-nitro-3-trifluoromethylphenyl)-4-isoxazolin-3-one

Conditions

Conditions	Yield
With potassium carbonate; dimethyl sulfoxide	18.7%

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

: 445-03-4
4-chloro-2-(trifluoromethyl)aniline

Conditions

Conditions	Yield
With hydrogenchloride; tin

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

: 49828-98-0
4-methyl-3-n-propylsulfinylphenol

: 49828-52-6
C17H16F3NO4S

Conditions

Conditions	Yield
With potassium hydroxide In N,N-dimethyl acetamide

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

: 49828-89-9
4-Chloro-3-propylsulfanyl-phenol

: 49828-41-3
C16H13ClF3NO3S

Conditions

Conditions	Yield
With potassium hydroxide In N,N-dimethyl acetamide

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

: 49828-97-9
3-propylsulfinyl-4-chlorophenol

: 49828-66-2
C16H13ClF3NO4S

Conditions

Conditions	Yield
With potassium hydroxide In N,N-dimethyl acetamide

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

: 49828-99-1
3-propylsulfonyl-4-methylphenol

: 49828-81-1
C17H16F3NO5S

Conditions

Conditions	Yield
With potassium hydroxide In N,N-dimethyl acetamide

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

: 49829-01-8
4-Chloro-3-(propane-1-sulfonyl)-phenol

: 49828-67-3
C16H13ClF3NO5S

Conditions

Conditions	Yield
With potassium hydroxide In N,N-dimethyl acetamide

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

: 3-Ethanesulfinyl-4-methyl-phenol

: 49828-83-3
C16H14F3NO4S

Conditions

Conditions	Yield
With potassium hydroxide In N,N-dimethyl acetamide

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

: 3-Ethylsulfanyl-4-methyl-phenol

: 49828-82-2
C16H14F3NO3S

Conditions

Conditions	Yield
With potassium hydroxide In N,N-dimethyl acetamide

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

: 4-Methyl-3-(n-propylthio)phenol

: 49828-48-0
C17H16F3NO3S

Conditions

Conditions	Yield
With potassium hydroxide In N,N-dimethyl acetamide

: 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene

: 609-08-5
Diethyl methylmalonate

: 58809-98-6
diethyl α-methyl-α-(3-trifluoromethyl-4-nitrophenyl)-malonate

Conditions

Conditions	Yield
With sodium hydride 1.) DMF, 30 min, room temperature, 2.) DMF; Yield given. Multistep reaction;
In dimethylformamide-toluene; water; toluene; mineral oil

5-Chloro-2-nitrobenzotrifluoride Chemical Properties

IUPAC Name: 4-Chloro-1-nitro-2-(trifluoromethyl)benzene
Canonical SMILES: C1=CC(=C(C=C1Cl)C(F)(F)F)[N+](=O)[O-]
InChI: InChI=1S/C7H3ClF3NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H
InChIKey: CFPIGEXZPWTNOR-UHFFFAOYSA-N
Molecular Weight: 225.55243 [g/mol]
Molecular Formula: C₇H₃ClF₃NO₂
XLogP3: 3.8
H-Bond Donor: 0
H-Bond Acceptor: 5
EINECS: 204-280-7
Water Solubility: 168 mg/L (20 °C)
Index of Refraction: 1.493
Molar Refractivity: 42.67 cm³
Molar Volume: 146.7 cm³
Surface Tension: 34.5 dyne/cm
Density: 1.537 g/cm³
Flash Point: 93.9 °C
Enthalpy of Vaporization: 44.93 kJ/mol
Boiling Point: 231.7 °C at 760 mmHg
Vapour Pressure: 0.0933 mmHg at 25 °C
Appearance: colorless to light yellow liquid
Melting Point of 5-Chloro-2-nitrobenzotrifluoride (CAS NO.118-83-2): 21 °C

5-Chloro-2-nitrobenzotrifluoride Safety Profile

Hazard Codes: Irritant Xi, Harmful Xn
Risk Statements: 36/37/38-20/21/22
R36/37/38:Irritating to eyes, respiratory system and skin.
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 26-28-36/39-36/37/39-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S28:After contact with skin, wash immediately with plenty of soap-suds.
S36:Wear suitable protective clothing.
S39:Wear eye / face protection.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
RIDADR: 2810
WGK Germany: 2
Hazard Note: Irritant
HazardClass: 6.1
PackingGroup: III

5-Chloro-2-nitrobenzotrifluoride Specification

5-Chloro-2-nitrobenzotrifluoride (CAS NO.118-83-2), its Synonyms are 5-Chloro-alpha,alpha,alpha-trifluoro-2-nitrotoluene ; Toluene,5-chloro-a,a,a-trifluoro-2-nitro- (8CI) ; 2-Nitro-5-chlorobenzotrifluoride ; 4-Nitro-3-trifluoromethyl-1-chlorobenzene ; 5-Chloro-2-nitro-1-(trifluoromethyl)benzene ; Benzene,4-chloro-1-nitro-2-(trifluoromethyl)- .

Product Name

5-Chloro-2-nitrobenzotrifluoride

Synthetic route

5-Chloro-2-nitrobenzotrifluoride Chemical Properties

5-Chloro-2-nitrobenzotrifluoride Safety Profile

5-Chloro-2-nitrobenzotrifluoride Specification

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