chempirical

1-Chloro-4-(isothiocyanatomethyl)benzene

C8H6ClNSCAS 3694-45-9183.65 g/mol

Open in Covalent MOL file
SNCl
Aryl halideIsothiocyanate

Properties

Molecular formula
C8H6ClNS
Molar mass
183.65 g/mol
Exact mass
182.9909 Da
Density
1.291 g/mL (at 20 °C)
Boiling point
105–108 °C (at 0.35 Torr)
logP
2.94Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
3694-45-9
SMILES
S=C=NCc1ccc(Cl)cc1
InChIKey
DEHXIHUIYSXZNH-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClNS/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2

Weigh it out

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

Names and synonyms

7 names
  • Benzene, 1-chloro-4-(isothiocyanatomethyl)-
  • Isothiocyanic acid, p-chlorobenzyl ester
  • Toluene, p-chloro-α-isothiocyanato-
  • p-Chlorobenzyl isothiocyanate
  • 4-Chlorobenzyl isothiocyanate
  • 1-Isothiocyanatomethyl-4-chlorobenzene
  • NSC 221238

Work with 1-Chloro-4-(isothiocyanatomethyl)benzene

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Fluoro-4-(isothiocyanatomethyl)benzene2740-88-760 % similar 1-(Isothiocyanatomethyl)-4-methylbenzene3694-46-060 % similar 4-Methoxybenzyl isothiocyanate3694-57-355 % similar 4-Chlorophenyl isothiocyanate2131-55-750 % similar 4-Chlorobenzyl chloride104-83-641 % similar 2-(Isothiocyanatomethyl)furan4650-60-641 % similar 4-Chloro-N-methylbenzenemethanamine104-11-041 % similar (4-Chlorophenyl)acetonitrile140-53-441 % similar

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

Same formula

5-Chloro-2-methylbenzothiazole1006-99-1 1-Chloro-2-(isothiocyanatomethyl)benzene18967-44-7 3-Chloro-o-tolyl isothiocyanate19241-35-1 4-Chloro-2-isothiocyanato-1-methylbenzene19241-36-2 4-Chloro-1-isothiocyanato-2-methylbenzene23165-53-9 2-Chloro-4-methylbenzothiazole3622-32-0 1-Chloro-3-(isothiocyanatomethyl)benzene3694-58-4

Elsewhere

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