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118-83-2

Basic Information
CAS No.: 118-83-2
Name: 5-Chloro-2-nitrobenzotrifluoride
Article Data: 6
Molecular Structure:
Molecular Structure of 118-83-2 (5-Chloro-2-nitrobenzotrifluoride)
Formula: C7H3ClF3NO2
Molecular Weight: 225.555
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)-;
EINECS: 204-280-7
Density: 1.537 g/cm3
Melting Point: 21 °C
Boiling Point: 231.7 °C at 760 mmHg
Flash Point: 93.9 °C
Solubility: 168 mg/L (20 °C) in water
Appearance: colorless to light yellow liquid
Hazard Symbols: HarmfulXn,IrritantXi
Risk Codes: 20/21/22-36/37/38
Safety: 26-28-36/39-36/37/39
Transport Information: 2810
PSA: 45.82000
LogP: 3.79020
Synthetic route

1-nitroso-2-(trifluoromethyl)benzene

118-83-2

5-chloro-2-nitrotrifluoromethylbenzene

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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

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

118-83-2

5-chloro-2-nitrotrifluoromethylbenzene

536-74-3

phenylacetylene

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

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With sodium carbonate In ethanol at 70℃; for 36h;87%
10576-12-2

ethyl acetohydroximate

118-83-2

5-chloro-2-nitrotrifluoromethylbenzene

C11H11F3N2O4

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


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

Safety Profile

Hazard Codes: IrritantXi,HarmfulXn
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

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)- .