chempirical

N,N-Bis(2-chloroethyl)carbamic chloride

C5H8Cl3NOCAS 2998-56-3204.47 g/mol

Open in Covalent MOL file
OClNClCl
Acyl halideAlkyl halide

Properties

Molecular formula
C5H8Cl3NO
Molar mass
204.47 g/mol
Exact mass
202.9671 Da
Density
1.317 g/mL (at 20 °C)
Melting point
101–103 °C
Boiling point
92–96 °C (at 0.1 Torr)
logP
2.12Crippen estimate
Polar surface area
20.3 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
4

Identifiers

CAS number
2998-56-3
SMILES
O=C(Cl)N(CCCl)CCCl
InChIKey
JAHXVUPWHXMPLG-UHFFFAOYSA-N
InChI
InChI=1S/C5H8Cl3NO/c6-1-3-9(4-2-7)5(8)10/h1-4H2

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Names and synonyms

7 names
  • Carbamic chloride, N,N-bis(2-chloroethyl)-
  • Carbamoyl chloride, bis(2-chloroethyl)-
  • Carbamic chloride, bis(2-chloroethyl)-
  • Bis(2-chloroethyl)carbamoyl chloride
  • N,N-Bis(2-chloroethyl)carbamoyl chloride
  • N,N-Bis(β-chloroethyl)carbamoyl chloride
  • NSC 73023

Work with N,N-Bis(2-chloroethyl)carbamic chloride

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-Pyrrolidinecarbonyl chloride1192-63-864 % similar 4-Morpholinecarbonyl chloride15159-40-756 % similar 4-Methyl-1-piperazinecarbonyl chloride hydrochloride55112-42-048 % similar Diethylcarbamoyl chloride88-10-848 % similar N-Boc-N,N-bis(2-chloroethyl)amine118753-70-141 % similar Dimethylcarbamoyl chloride79-44-736 % similar 4-Ethyl-2,3-dioxo-1-piperazinecarbonyl chloride59703-00-335 % similar 3-Chloropropionyl chloride625-36-535 % similar

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

Elsewhere

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