chempirical

3-Chlorophenyl isothiocyanate

C7H4ClNSCAS 2392-68-9169.63 g/mol

Open in Covalent MOL file
SNCl
Aryl halideIsothiocyanate

Properties

Molecular formula
C7H4ClNS
Molar mass
169.63 g/mol
Exact mass
168.9753 Da
Density
1.12 g/mL
Boiling point
249.5 °C
logP
3.07Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
2392-68-9
SMILES
S=C=Nc1cccc(Cl)c1
InChIKey
WGXCKFMVBAOIFH-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

5 names
  • Benzene, 1-chloro-3-isothiocyanato-
  • Isothiocyanic acid, m-chlorophenyl ester
  • 1-Chloro-3-isothiocyanatobenzene
  • m-Chlorophenyl isothiocyanate
  • NSC 132371

Work with 3-Chlorophenyl isothiocyanate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Chlorophenyl isocyanate2909-38-862 % similar 3-Fluorophenyl isothiocyanate404-72-860 % similar 3-Bromophenyl isothiocyanate2131-59-158 % similar 3-Methylphenyl isothiocyanate621-30-758 % similar Phenyl isothiocyanate103-72-056 % similar 1,2-Dichloro-4-isothiocyanatobenzene6590-94-955 % similar 3-Isothiocyanatobenzonitrile3125-78-855 % similar 3-Ethylphenyl isothiocyanate19241-20-453 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Chlorophenyl isothiocyanate2131-55-7 4-Chlorothieno[3,2-C]pyridine27685-94-5 2-Chlorobenzothiazole615-20-3 3-Chloro-1,2-benzisothiazole7716-66-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook