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Cas Database |
| Name |
5-Chloro-2-nitrobenzotrifluoride |
EINECS | 204-280-7 |
| CAS No. | 118-83-2 | Density | 1.537 g/cm3 |
| PSA | 45.82000 | LogP | 3.79020 |
| 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)-; |
Article Data | 6 |
5-Chloro-2-nitrobenzotrifluoride Synthetic route
- 118-83-2
5-chloro-2-nitrotrifluoromethylbenzene
| 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% |
| Conditions | Yield |
|---|---|
| Diazotization.Behandlung der Diazoniumsalz-Loesung mit CuSO4 oder CuCl in wss. HCl in der Waerme; |
| Conditions | Yield |
|---|---|
| With nitric acid | |
| With sulfuric acid; nitric acid | |
| With sulfuric acid; nitric acid | |
| With nitric acid |
| 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 | 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 | Yield |
|---|---|
| With sodium carbonate In ethanol at 70℃; for 36h; | 87% |
| 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 | Yield |
|---|---|
| With sodium at 20℃; for 6h; | 81.4% |
5-Chloro-2-nitrobenzotrifluoride Chemical Properties
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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: 
Xi,
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)- .
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