chempirical

1-(4-Chlorophenyl)-2-thiocyanatoethanone

C9H6ClNOSCAS 19339-59-4211.66 g/mol

Open in Covalent MOL file
NSOCl
HalogenKetoneNitrileSulfide

Properties

Molecular formula
C9H6ClNOS
Molar mass
211.66 g/mol
Exact mass
210.9859 Da
Melting point
138.6–139.2 °C
logP
2.74Crippen estimate
Polar surface area
40.9 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
19339-59-4
SMILES
N#CSCC(=O)c1ccc(Cl)cc1
InChIKey
JSIQRJQKMVTGJN-UHFFFAOYSA-N
InChI
InChI=1S/C9H6ClNOS/c10-8-3-1-7(2-4-8)9(12)5-13-6-11/h1-4H,5H2

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Names and synonyms

9 names
  • Thiocyanic acid, 2-(4-chlorophenyl)-2-oxoethyl ester
  • Thiocyanic acid, p-chlorophenacyl ester
  • p-Chlorobenzoylmethyl thiocyanate
  • p-Chlorophenacyl thiocyanate
  • 4-Chlorophenacyl thiocyanate
  • NSC 100737
  • NSC 45262
  • 1-(4-Chlorophenyl)-2-(cyanosulfanyl)ethan-1-one
  • 2-(4-Chlorophenyl)-2-oxoethyl thiocyanate

Work with 1-(4-Chlorophenyl)-2-thiocyanatoethanone

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

Elsewhere

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