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Nitrogen Mustard

CAS: 55-86-7 | C5H12Cl3N

2D Structure

3D Structure

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Basic Information

CAS Registry Number: 55-86-7
Molecular Formula: C5H12Cl3N
Molecular Weight: 192.51700000000002 g/mol

Names and Synonyms:

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

Identifiers:

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

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
molecular_mass 192.52 g/mol Legacy Database
cas-canonical-smile Cl.ClCCN(C)CCCl None Legacy Database
cas-inchi InChI=1S/C5H11Cl2N.ClH/c1-8(4-2-6)5-3-7;/h2-5H2,1H3;1H None Legacy Database
cas-inchi-key InChIKey=QZIQJVCYUQZDIR-UHFFFAOYSA-N None Legacy Database
cas-melting-point 109-111 °C None Legacy Database
cas-name Nitrogen mustard None Legacy Database
LogP 1.8176 RDKit

Molecular

Property Value Source
Molecular Weight 192.51700000000002 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 191.00353242399999 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 9 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 1 count RDKit
Hydrogen Bond Donors 0 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 4 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 0 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 3.24 Ų RDKit

Molar

Property Value Source
Molar Refractivity 46.18500000000003 RDKit

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