Chemical Properties of 4-Nitro-alpha,alpha,alpha-trifluorotoluene (CAS 402-54-0)

4-Nitro-alpha,alpha,alpha-trifluorotoluene

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InChI
InChI=1S/C7H4F3NO2/c8-7(9,10)5-1-3-6(4-2-5)11(12)13/h1-4H
InChI Key
XKYLCLMYQDFGKO-UHFFFAOYSA-N
Formula
C7H4F3NO2
SMILES
O=[N+]([O-])c1ccc(C(F)(F)F)cc1
Molecular Weight1
191.11
CAS
402-54-0
Other Names
  • 1-Nitro-4-(trifluoromethyl)benzene
  • 4-(Trifluoromethyl)nitrobenzene
  • 4-Nitro-alpha,alpha,alpha-trifluorotoluene
  • 4-Nitrobenzotrifluoride
  • Benzene, 1-nitro-4-(trifluoromethyl)-
  • NSC 159121
  • Toluene, 4-nitro-«alpha»,«alpha»,«alpha»-trifluoro-
  • p-Nitro(trifluoromethyl)benzene
  • p-Nitrobenzotrifluoride
Sources

Physical Properties

Property Value Unit Source
EA 1.50 ± 0.10 eV NIST
EA 1.47 ± 0.09 eV NIST
Δf -435.20 kJ/mol Joback Calculated Property
Δfgas -570.59 kJ/mol Joback Calculated Property
Δfus 20.73 kJ/mol Joback Calculated Property
Δvap 46.96 kJ/mol Joback Calculated Property
logPoct/wat 2.614 Crippen Calculated Property
Pc 3551.53 kPa Joback Calculated Property
Tboil 354.50 ± 0.50 K NIST
Tc 764.81 K Joback Calculated Property
Tfus 355.39 K Joback Calculated Property
Vc 0.445 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 250.24 J/mol×K 537.64 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
=C< (ring) 2
-NO2 1
-F 3
>C< 1
=CH- (ring) 4

Similar Compounds

Benzene, 1-methyl-4-nitro-. 4-Nitrobenzyl chloride. Benzene, 1-ethynyl-4-nitro-. Benzaldehyde, 4-nitro-. 4-NO2-C6H4CH2OH. Benzonitrile, 4-nitro-. Benzene, 1-(bromomethyl)-4-nitro-. Benzenamine, 4-(trifluoromethyl)-. Benzene, 1-ethyl-4-nitro-. Benzene, 1-nitro-3-(trifluoromethyl)-. 4-Nitrocinnamaldehyde. Benzeneethanol, 4-nitro-. Benzene, 1-(1-methylethyl)-4-nitro-. Benzene, 1,1'-(1,2-ethenediyl)bis[4-nitro-, (Z)-. TRANS-4-NITROSTILBENE.

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