chempirical

4-Chloro-2-isothiocyanato-1-methylbenzene

C8H6ClNSCAS 19241-36-2183.65 g/mol

Open in Covalent MOL file
ClNS
Aryl halideIsothiocyanate

Properties

Molecular formula
C8H6ClNS
Molar mass
183.65 g/mol
Exact mass
182.9909 Da
Boiling point
123 °C (at 8 Torr)
logP
3.38Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
19241-36-2
SMILES
Cc1ccc(Cl)cc1N=C=S
InChIKey
VDBDGAPNWNWUSA-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClNS/c1-6-2-3-7(9)4-8(6)10-5-11/h2-4H,1H3

Weigh it out

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

Names and synonyms

6 names
  • Benzene, 4-chloro-2-isothiocyanato-1-methyl-
  • Isothiocyanic acid, 5-chloro-o-tolyl ester
  • 5-Chloro-o-tolyl isothiocyanate
  • 5-Chloro-2-methylphenyl isothiocyanate
  • 2-Methyl-5-chlorophenyl isothiocyanate
  • NSC 134677

Work with 4-Chloro-2-isothiocyanato-1-methylbenzene

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

4-Fluoro-2-isothiocyanato-1-methylbenzene175205-39-760 % similar 2,4-Dichlorophenyl isothiocyanate6590-96-159 % similar 2-Methylphenyl isothiocyanate614-69-755 % similar 4-Isothiocyanato-1,2-dimethylbenzene19241-17-949 % similar 3-Chlorophenyl isothiocyanate2392-68-949 % similar 4-Chloro-1,2-dimethylbenzene615-60-148 % similar 4-Bromo-1-isothiocyanato-2-methylbenzene19241-38-447 % similar 2-Isothiocyanato-1,3-dimethylbenzene19241-16-847 % 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-1-isothiocyanato-2-methylbenzene23165-53-9 2-Chloro-4-methylbenzothiazole3622-32-0 1-Chloro-4-(isothiocyanatomethyl)benzene3694-45-9 1-Chloro-3-(isothiocyanatomethyl)benzene3694-58-4

Elsewhere

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