chempirical

Chloromethyl thiocyanate

C2H2ClNSCAS 3268-79-9107.56 g/mol

Open in Covalent MOL file
NSCl
Alkyl halideNitrileSulfide

Properties

Molecular formula
C2H2ClNS
Molar mass
107.56 g/mol
Exact mass
106.9596 Da
Density
1.37 g/mL (at 20 °C)
Boiling point
185 °C
logP
1.40Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
3268-79-9
SMILES
N#CSCCl
InChIKey
UXUCVNXUWOLPRU-UHFFFAOYSA-N
InChI
InChI=1S/C2H2ClNS/c3-1-5-2-4/h1H2

Weigh it out

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

Names and synonyms

4 names
  • Thiocyanic acid, chloromethyl ester
  • (Chloromethyl)thiocyanogen
  • 1-Chloro-1-thiocyanomethane
  • NSC 96962

Work with Chloromethyl thiocyanate

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

Methylene bis(thiocyanate)6317-18-650 % similar Ethyl thiocyanate542-90-543 % similar Butyl thiocyanate628-83-136 % similar Methyl thiocyanate556-64-935 % similar Tropeolin3012-37-135 % similar Pentyl thiocyanate32446-40-535 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook