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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
Common Name
Mechlorothamine
Synonym
2-Chloro-N-(2-chloroethyl)-N-methylethanamine hydrochloride
Synonym
N-Methyl-N,N-bis(2-chloroethyl)amine hydrochloride
Synonym
Nitrogen mustard (HN 2) hydrochloride
Synonym
Embichin hydrochloride
Synonym
C 6866
Synonym
Embechine
Synonym
Nitrogranulogen hydrochloride
Synonym
Dichloromethyldiethylamine hydrochloride
Synonym
Chloramin hydrochloride
Synonym
Mitoxine
Synonym
Erasol-Ido
Synonym
Dema
Synonym
Caryolysine hydrochloride
Synonym
Azotoyperite
Synonym
Nitol takeda
Synonym
Embikhine
Synonym
NCI C56382
Synonym
NM
Synonym
Chlormethine hydrochloride
Synonym
SK 101
Synonym
Chlorethamine
Synonym
Nitol
Synonym
Dichloren hydrochloride
Synonym
Erasol hydrochloride
Synonym
N-Methylbis(2-chloroethyl)amine hydrochloride
Synonym
Bis(2-chloroethyl)-N-methylamine hydrochloride
Synonym
Embiquine
Synonym
N,N-Bis(2-chloroethyl)methanamine hydrochloride
Synonym
N-Lost
Synonym
Antimit
Synonym
Nitrogen mustard
Synonym
NSC 762
Synonym
1,5-Dichloro-3-methyl-3-azapentane hydrochloride
Synonym
Chlormethinum
Synonym
Embichin
Synonym
Kloramin
Synonym
Dimitan
Synonym
Chloramine
Synonym
Nitrogranulogen
Synonym
Chloramin
Synonym
NSC 762 hydrochloride
Synonym
Nitrogen mustard hydrochloride
Synonym
Mustine hydrochloride
Synonym
Mustargen hydrochloride
Synonym
Methylbis(2-chloroethyl)amine hydrochloride
Synonym
Methylbis(β-chloroethyl)amine hydrochloride
Synonym
Mechlorethamine hydrochloride
Synonym
MBA hydrochloride
Synonym
HN2 hydrochloride
Synonym
Erasol
Synonym
2,2′-Dichloro-N-methyldiethylamine hydrochloride
Synonym
Dichloren
Synonym
Caryolysine
Synonym
Bis(2-chloroethyl)methylamine hydrochloride
Synonym
Ethanamine, 2-chloro-N-(2-chloroethyl)-N-methyl-, hydrochloride
Synonym
Diethylamine, 2,2′-dichloro-N-methyl-, hydrochloride
Synonym
Ethanamine, 2-chloro-N-(2-chloroethyl)-N-methyl-, hydrochloride (1:1)
Synonym
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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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 |