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778-94-9

Basic Information
CAS No.: 778-94-9
Name: 2-Nitro-4-(trifluoromethyl)benzonitrile
Article Data: 28
Molecular Structure:
Molecular Structure of 778-94-9 (2-Nitro-4-(trifluoromethyl)benzonitrile)
Formula: C8H3F3N2O2
Molecular Weight: 216.119
Synonyms: 4-Cyano-3-nitrobenzotrifluoride
EINECS: 212-298-1
Density: 1.49 g/cm3
Melting Point: 44-47 °C(lit.)
Boiling Point: 280.4 °C at 760 mmHg 156-158 °C18 mm Hg(lit.)
Flash Point: 113 ºC
Appearance: yellow crystalline chunks
Hazard Symbols:
Risk Codes: R20/21/22;R36/37/38   
Safety: S26-36
PSA: 69.61000
LogP: 3.00848
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  • 2-Nitro-4-(trifluoromethyl)benzonitrile 778-94-9

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    2-Nitro-4-(trifluoromethyl)benzonitrile 778-94-9

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  • 2-Nitro-4-(trifluoromethyl)benzonitrile

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    778-94-9

    2-Nitro-4-(trifluoromethyl)benzonitrile

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    2-Nitro-4-trifluoromethylbenzotrile

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Chemistry

Product Name: 2-Nitro-4-(trifluoromethyl)benzonitrile (CAS NO.778-94-9)


Molecular Formula: C8H3F3N2O2
Molecular Weight: 216.12g/mol
Mol File: 778-94-9.mol
EINECS: 212-298-1
Melting Point: 44-47 °C(lit.)
Boiling point: 280.4 °C at 760 mmHg
Flash Point: 127.5 °C
Density: 1.49 g/cm3
Surface Tension: 44.2 dyne/cm
Enthalpy of Vaporization: 51.92 kJ/mol
Vapour Pressure: 0.00379 mmHg at 25°C
XLogP3-AA: 1.9
H-Bond Donor: 0
H-Bond Acceptor: 6
Structure Descriptors of 2-Nitro-4-(trifluoromethyl)benzonitrile (CAS NO.778-94-9):
  IUPAC Name: 2-nitro-4-(trifluoromethyl)benzonitrile
  Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])C#N
  InChI: InChI=1S/C8H3F3N2O2/c9-8(10,11)6-2-1-5(4-12)7(3-6)13(14)15/h1-3H
  InChIKey: BQCWLXXZTCLGSZ-UHFFFAOYSA-N
Product Categories: C8 to C9; Cyanides/Nitriles; Nitrogen Compounds

Safety Profile

Safety Information of 2-Nitro-4-(trifluoromethyl)benzonitrile (CAS NO.778-94-9):
Hazard Codes: XiIrritant,TToxic,XnHarmful
Risk Statements: 36/37/38-20/21/22 
20:  Harmful by inhalation 
21:  Harmful in contact with skin 
22:  Harmful if swallowed 
36:  Irritating to the eyes 
37:  Irritating to the respiratory system 
38:  Irritating to the skin 
Safety Statements: 26-36-36/37/39
26:  In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 
36:  Wear suitable protective clothing  
37:  Wear suitable gloves  
39:  Wear eye/face protection 
RIDADR: 3276
WGK Germany: 3
Hazard Note: Harmful
HazardClass: 6.1
PackingGroup: III

Specification

 2-Nitro-4-(trifluoromethyl)benzonitrile , its CAS NO. is 778-94-9, the synonym is EINECS 212-298-1 .