chempirical

2-Chloroethyl isocyanate

C3H4ClNOCAS 1943-83-5105.52 g/mol

Open in Covalent MOL file
ONCl
Alkyl halideIsocyanate

Properties

Molecular formula
C3H4ClNO
Molar mass
105.52 g/mol
Exact mass
104.9981 Da
Melting point
144–145 °C
Boiling point
135 °C
logP
0.56Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
1943-83-5
SMILES
O=C=NCCCl
InChIKey
BCMYXYHEMGPZJN-UHFFFAOYSA-N
InChI
InChI=1S/C3H4ClNO/c4-1-2-5-3-6/h1-2H2

Weigh it out

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

Names and synonyms

6 names
  • Ethane, 1-chloro-2-isocyanato-
  • Isocyanic acid, 2-chloroethyl ester
  • Ethanol, 2-chloro-, isocyanate
  • 1-Chloro-2-isocyanatoethane
  • β-Chloroethylisocyanate
  • NSC 87418

Work with 2-Chloroethyl 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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Chloropropyl isocyanate13010-19-071 % similar Tetramethylene diisocyanate4538-37-855 % similar Hexamethylene diisocyanate822-06-052 % similar Propyl isocyanate110-78-148 % similar Butyl isocyanate111-36-444 % similar Octadecyl isocyanate112-96-941 % similar Hexyl isocyanate2525-62-441 % similar Octyl isocyanate3158-26-741 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook