Chemical Properties of 3-Chlorophenyl isothiocyanate (CAS 2392-68-9)

3-Chlorophenyl isothiocyanate

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InChI
InChI=1S/C7H4ClNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
InChI Key
WGXCKFMVBAOIFH-UHFFFAOYSA-N
Formula
C7H4ClNS
SMILES
S=C=Nc1cccc(Cl)c1
Molecular Weight1
169.63
CAS
2392-68-9
Other Names
  • Benzene, 1-chloro-3-isothiocyanato-
  • Isothiocyanic acid, 3-chlorophenyl ester
  • Isothiocyanic acid, m-chlorophenyl ester
Sources

Physical Properties

Property Value Unit Source
Δfgas 305.58 kJ/mol Joback Calculated Property
Δvap 48.94 kJ/mol Joback Calculated Property
logPoct/wat 3.07 Crippen Calculated Property
Pc 3960.52 kPa Joback Calculated Property
Tboil 574.60 K Joback Calculated Property
Tc 845.67 K Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
=C= 1
-Cl 1
-N= 1
=CH- (ring) 4
=C< (ring) 2
-S- 1

Similar Compounds

3,5-Dichlorophenyl isothiocyanate. 3,4-Dichlorophenyl isothiocyanate. 2,5-Dichlorophenyl isothiocyanate. Benzene, 1-chloro-3-isocyanato-. 4-Chlorophenyl isothiocyanate. Benzene, 2-chloro-4-isothiocyanato-1-methyl-. Isothiocyanic acid, 4-bromo-3-chlorophenyl ester. 3-Chloro-4-fluorophenyl isothiocyanate. 3,5-Dichlorophenyl isocyanate. 2-Chlorophenyl isothiocyanate. Isothiocyanic acid, 5-chloro-o-tolyl ester. Methanimidamide, n'-(3-chlorophenyl)-n,n-dimethyl-. Benzene, 1,2-dichloro-4-isocyanato-. 3-Chloroaniline hydrochloride. m-Chloroaniline.

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