Chemical Properties of 3-Bromobenzoic acid nitrile (CAS 6952-59-6)

3-Bromobenzoic acid nitrile

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InChI
InChI=1S/C7H4BrN/c8-7-3-1-2-6(4-7)5-9/h1-4H
InChI Key
STXAVEHFKAXGOX-UHFFFAOYSA-N
Formula
C7H4BrN
SMILES
N#Cc1cccc(Br)c1
Molecular Weight1
182.02
CAS
6952-59-6
Other Names
  • 1-Bromo-3-cyanobenzene
  • 3-Bromobenzoic acid nitrile
  • 3-Bromobenzonitrile
  • Benzonitrile, m-bromo-
  • NSC 59731
  • m-Bromobenzonitrile
Sources

Physical Properties

Property Value Unit Source
Δf 258.34 kJ/mol Joback Calculated Property
Δfgas 228.46 kJ/mol Joback Calculated Property
Δfus 14.33 kJ/mol Joback Calculated Property
Δvap 51.03 kJ/mol Joback Calculated Property
logPoct/wat 2.32 Crippen Calculated Property
Pc 4271.86 kPa Joback Calculated Property
Tboil 498.20 K NIST
Tboil 498.00 K NIST
Tboil 391.60 K NIST
Tc 812.58 K Joback Calculated Property
Tfus 311.50 ± 0.50 K NIST
Vc 0.41 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 188.17 J/mol×K 559.46 Joback Calculated Property

Molecular Descriptors

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

Similar Compounds

Benzene, 1-bromo-3-methyl-. 4-Bromobenzoic acid nitrile. Benzonitrile, 2-bromo-. Benzene, 1,3-dibromo-5-methyl-. 4-Bromo-2-methylbenzonitrile. 3-bromo-4-fluorobenzonitrile. Benzene, 1-bromo-3,5-dimethyl-. Benzene, 4-bromo-1,2-dimethyl-. 5-Bromo-2-fluorobenzonitrile. Benzene, 1-bromo-3-(chloromethyl)-. Benzaldehyde, 3-bromo-. 3-BrC6H4CH=CH2. Benzene, 2-bromo-1,4-dimethyl-. Benzene, 1,4-dibromo-2-methyl-. 3-Bromobenzyl alcohol.

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