Chemical Properties of Alpha,alpha,alpha-trifluoro-o-tolunitrile (CAS 447-60-9)

Alpha,alpha,alpha-trifluoro-o-tolunitrile

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InChI
InChI=1S/C8H4F3N/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4H
InChI Key
SOZGHDCEWOLLHV-UHFFFAOYSA-N
Formula
C8H4F3N
SMILES
N#Cc1ccccc1C(F)(F)F
Molecular Weight1
171.12
CAS
447-60-9
Other Names
  • 2-Trifluoromethylbenzonitrile
  • Benzonitrile, 2-(trifluoromethyl)-
  • alpha,alpha,alpha-Trifluoro-o-tolunitrile
  • o-Tolunitrile, alpha,alpha,alpha-trifluoro-
  • o-Trifluoromethylbenzonitrile
  • «alpha»,«alpha»,«alpha»-trifluoro-2-toluonitrile
Sources

Physical Properties

Property Value Unit Source
EA 0.70 ± 0.10 eV NIST
Δf -329.15 kJ/mol Joback Calculated Property
Δfgas -415.59 kJ/mol Joback Calculated Property
Δfus 13.46 kJ/mol Joback Calculated Property
Δvap 43.07 kJ/mol Joback Calculated Property
logPoct/wat 2.58 Crippen Calculated Property
Pc 3049.04 kPa Joback Calculated Property
Tboil 478.00 ± 1.00 K NIST
Tc 722.52 K Joback Calculated Property
Tfus 288.04 K Joback Calculated Property
Vc 0.44 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 229.98 J/mol×K 510.76 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
=C< (ring) 2
-F 3
>C< 1
-CN 1
=CH- (ring) 4

Similar Compounds

4-Fluoro-2-(trifluoromethyl)benzonitrile. 5-Amino-2-cyanobenzotrifluoride. Benzene, 1,2-bis(trifluoromethyl)-. .ALPHA.,.alpha.,.alpha.,6-tetrafluoro-o-tolunitrile. 2-(Trifluoromethyl)benzyl alcohol. 2-Trifluoromethylbenzyl bromide. Benzaldehyde, 2-(trifluoromethyl)-. 3-(CF3)-C6H4-CN. 4-Trifluoromethylbenzoic acid nitrile. Benzonitrile, 3,5-bis(trifluoromethyl)-. 2-(Trifluoromethyl)phenyl acetonitrile. Formic acid, (2-(trifluoromethyl)phenyl)methyl ester. Benzene, hexakis(trifluoromethyl)-. Benzonitrile, 2-methyl-. Phthalonitrile.

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