2-Chloroethyl isothiocyanate

C₃H₄ClNSCAS 6099-88-3121.58 g/mol

Open in Covalent MOL file

Alkyl halide Isothiocyanate

Properties

Molecular formula: C₃H₄ClNS
Molar mass: 121.58 g/mol
Exact mass: 120.9753 Da
logP: 1.33Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

6099-88-3

SMILES

C(CCl)N=C=S

InChIKey

ZUWFBQUHBOUPFK-UHFFFAOYSA-N

InChI

InChI=1S/C3H4ClNS/c4-1-2-5-3-6/h1-2H2

Weigh it out

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

Work with 2-Chloroethyl 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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,4-Diisothiocyanatobutane4430-51-755 % similar 2-Chloroethyl isocyanate1943-83-548 % similar Propyl isothiocyanate628-30-848 % similar 3-Bromopropyl isothiocyanate2799-73-744 % similar Butyl isothiocyanate592-82-544 % similar 1-Isothiocyanato-2-methoxyethane38663-85-342 % similar Pentyl isothiocyanate629-12-942 % similar Dodecyl isothiocyanate1072-32-841 % similar

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

Elsewhere

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