chempirical

Trichloroacetyl isocyanate

C3Cl3NO2CAS 3019-71-4188.39 g/mol

Open in Covalent MOL file
ONOClClCl
Alkyl halideIsocyanate

Properties

Molecular formula
C3Cl3NO2
Molar mass
188.39 g/mol
Exact mass
186.8995 Da
Melting point
135–140 °C
Boiling point
80–85 °C (at 20 Torr)
logP
1.22Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Identifiers

CAS number
3019-71-4
SMILES
O=C=NC(=O)C(Cl)(Cl)Cl
InChIKey
GRNOZCCBOFGDCL-UHFFFAOYSA-N
InChI
InChI=1S/C3Cl3NO2/c4-3(5,6)2(9)7-1-8

Weigh it out

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

Names and synonyms

6 names
  • Acetyl isocyanate, 2,2,2-trichloro-
  • Acetyl isocyanate, trichloro-
  • Acetic acid, trichloro-, anhydride with isocyanic acid
  • Isocyanic acid, anhydride with trichloroacetic acid
  • 2,2,2-Trichloroacetyl isocyanate
  • α,α,α-Trichloroacetyl isocyanate

Work with Trichloroacetyl 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

Hexachloroacetone116-16-533 % similar Benzoyl isocyanate4461-33-031 % similar Trichloroacetyl chloride76-02-831 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook