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

C₅H₈Cl₃NOCAS 2998-56-3204.47 g/mol

Open in Covalent MOL file

Acyl halide Alkyl 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 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 4

Hazards

Danger

H314 Causes severe skin burns and eye damage17.1% of notifiers
H318 Causes serious eye damage17.1% of notifiers
H351 Suspected of causing cancer82.9% of notifiers
H360 May damage fertility or the unborn child82.9% of notifiers

Aggregated from 35 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P321, P363, P405, P501

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

Weigh it out

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

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 chloride39539-66-754 % similar 4-Methyl-1-piperazinecarbonyl chloride hydrochloride55112-42-048 % similar Diethylcarbamoyl chloride88-10-848 % similar 1-Chlorocarbonyl-4-piperidinopiperidine hydrochloride143254-82-445 % similar N-Boc-N,N-bis(2-chloroethyl)amine118753-70-141 % similar Dimethylcarbamoyl chloride79-44-736 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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