3-Chloropropyl isocyanate

C₄H₆ClNOCAS 13010-19-0119.55 g/mol

Open in Covalent MOL file

Alkyl halide Isocyanate

Properties

Molecular formula: C₄H₆ClNO
Molar mass: 119.55 g/mol
Exact mass: 119.0138 Da
logP: 0.95Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Identifiers

CAS number

13010-19-0

SMILES

C(CN=C=O)CCl

InChIKey

RQAVSDINDRNIKL-UHFFFAOYSA-N

InChI

InChI=1S/C4H6ClNO/c5-2-1-3-6-4-7/h1-3H2

Weigh it out

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

Names and synonyms

1 names

Propane, 1-chloro-3-isocyanato-

Work with 3-Chloropropyl isocyanate

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

2-Chloroethyl isocyanate1943-83-571 % similar Tetramethylene diisocyanate4538-37-865 % similar Butyl isocyanate111-36-452 % similar Octadecyl isocyanate112-96-948 % similar Hexyl isocyanate2525-62-448 % similar Octyl isocyanate3158-26-748 % similar Dodecyl isocyanate4202-38-448 % similar Propyl isocyanate110-78-144 % similar

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

Same formula

(S)-4-Chloro-3-hydroxybutyronitrile127913-44-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook