Chemical Properties of 2-Nitrobenzoic acid nitrile (CAS 612-24-8)

2-Nitrobenzoic acid nitrile

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InChI
InChI=1S/C7H4N2O2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H
InChI Key
SWBDKCMOLSUXRH-UHFFFAOYSA-N
Formula
C7H4N2O2
SMILES
N#Cc1ccccc1[N+](=O)[O-]
Molecular Weight1
148.12
CAS
612-24-8
Other Names
  • 2-Nitrobenzoic acid nitrile
  • 2-Nitrobenzonitrile
  • Benzonitrile, o-nitro-
  • o-Cyanonitrobenzene
  • o-Nitrobenzonitrile
Sources

Physical Properties

Property Value Unit Source
EA 1.61 ± 0.10 eV NIST
EA 1.98 ± 0.05 eV NIST
Δf 279.57 kJ/mol Joback Calculated Property
Δfgas 191.37 kJ/mol Joback Calculated Property
Δfus 20.41 kJ/mol Joback Calculated Property
Δsub 88.10 ± 1.40 kJ/mol NIST
Δvap 61.18 kJ/mol Joback Calculated Property
IE 10.52 ± 0.05 eV NIST
logPoct/wat 1.47 Crippen Calculated Property
Pc 3970.51 kPa Joback Calculated Property
Tboil 645.14 K Joback Calculated Property
Tc 909.48 K Joback Calculated Property
Tfus 416.19 K Joback Calculated Property
Vc 0.43 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 233.38 J/mol×K 645.14 Joback Calculated Property
ΔfusH 15.72 kJ/mol 382.7 NIST
ΔsubH 87.90 ± 1.40 kJ/mol 304.0 NIST

Molecular Descriptors

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

Similar Compounds

Benzonitrile, 5-chloro-2-nitro-. 4-Chloro-2-nitrobenzonitrile. 2,6-Dinitrobenzonitrile. Benzene, 1-methyl-2-nitro-. Benzene, 1,3-dimethyl-2-nitro-. 4-Cyano-3-nitrobenzotrifluoride. Benzenamine, 3-methyl-4-nitro-. Benzene, 2,4-dimethyl-1-nitro-. Benzene, 1,4-dimethyl-2-nitro-. Benzenemethanol, 2-nitro-. Benzene, 1-ethyl-2-nitro-. Benzene, 1,2-dimethyl-3-nitro-. Benzene, 2-methyl-1,4-dinitro-. Benzene, 1-(chloromethyl)-2-nitro-. Benzene, 1,3,5-trimethyl-2-nitro-.

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