Nitrogen mustard

C₅H₁₂Cl₃NCAS 55-86-7192.51 g/mol

Open in Covalent MOL file

Alkyl halide Tertiary amine

Properties

Molecular formula: C₅H₁₂Cl₃N
Molar mass: 192.51 g/mol
Exact mass: 191.0035 Da
Density: 1.118 g/mL (at 25 °C)
Melting point: 109–111 °C
pKa: 6.43 (conjugate acid, 25 °C)
Water solubility: ≥ 100 g/L (18.9 °C)
logP: 1.82Crippen estimate
Polar surface area: 3.2 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 4

Hazards

Danger

H300+H310 Fatal if swallowed or in contact with skin97.5% of notifiers
H300 Fatal if swallowed97.5% of notifiers
H310 Fatal in contact with skin97.5% of notifiers
H314 Causes severe skin burns and eye damage97.5% of notifiers
H340 May cause genetic defects97.5% of notifiers
H350 May cause cancer97.5% of notifiers
H360 May damage fertility or the unborn child95% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P262, P264, P270, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P318, P321, P330, P361+P364, P363, P405, P501

Identifiers

CAS number

55-86-7

SMILES

CN(CCCl)CCCl.Cl

InChIKey

QZIQJVCYUQZDIR-UHFFFAOYSA-N

InChI

InChI=1S/C5H11Cl2N.ClH/c1-8(4-2-6)5-3-7;/h2-5H2,1H3;1H

Weigh it out

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

Names and synonyms

57 names · show all

Ethanamine, 2-chloro-N-(2-chloroethyl)-N-methyl-, hydrochloride (1:1)
Diethylamine, 2,2′-dichloro-N-methyl-, hydrochloride
Ethanamine, 2-chloro-N-(2-chloroethyl)-N-methyl-, hydrochloride
Bis(2-chloroethyl)methylamine hydrochloride
Caryolysine
Dichloren
2,2′-Dichloro-N-methyldiethylamine hydrochloride
Erasol
HN2 hydrochloride
MBA hydrochloride
Mechlorethamine hydrochloride
Methylbis(β-chloroethyl)amine hydrochloride
Methylbis(2-chloroethyl)amine hydrochloride
Mustargen hydrochloride
Mustine hydrochloride
Nitrogen mustard hydrochloride
NSC 762 hydrochloride
Chloramin
Nitrogranulogen
Chloramine
Dimitan
Kloramin
Embichin
Chlormethinum
1,5-Dichloro-3-methyl-3-azapentane hydrochloride
NSC 762
Antimit
N-Lost
N,N-Bis(2-chloroethyl)methanamine hydrochloride
Embiquine
Bis(2-chloroethyl)-N-methylamine hydrochloride
N-Methylbis(2-chloroethyl)amine hydrochloride
Erasol hydrochloride
Dichloren hydrochloride
Nitol
Chlorethamine
SK 101
Chlormethine hydrochloride
NM
NCI C56382
Embikhine
Nitol takeda
Azotoyperite
Caryolysine hydrochloride
Dema
Erasol-ido
Mitoxine
Chloramin hydrochloride
Dichloromethyldiethylamine hydrochloride
Nitrogranulogen hydrochloride
Embechine
C 6866
Embichin hydrochloride
Nitrogen mustard (HN 2) hydrochloride
N-Methyl-N,N-bis(2-chloroethyl)amine hydrochloride
2-Chloro-N-(2-chloroethyl)-N-methylethanamine hydrochloride
Mechlorothamine

Work with Nitrogen mustard

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Chlormethine51-75-2Free base

Similar compounds

Dimethylaminoethyl chloride hydrochloride4584-46-762 % similar 3-(4-Methyl-1-piperazinyl)propyl chloride dihydrochloride2031-23-460 % similar 3-Dimethylaminopropyl chloride hydrochloride1281-00-150 % similar 3-(Dimethylamino)propyl chloride hydrochloride5407-04-550 % similar 1-Chloro-2-(diethylamine)ethane hydrochloride869-24-950 % similar 1-(3-Chloropropyl)-4-methylpiperazine104-16-548 % similar 2-Chloroethyldiisopropylammonium chloride4261-68-148 % similar N-Methyl-4-chloropiperidine hydrochloride5382-23-048 % similar

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

Same formula

2,5-Dichloropentylamine hydrochloride62922-45-6

Elsewhere

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