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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 Mass:
192.52 g/mol
Names and Synonyms:
Nitrogen Mustard
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
Nitrogen mustard
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
Identifiers:
SMILES:
CN(CCCl)CCCl.Cl
InChI:
InChI=1S/C5H11Cl2N.ClH/c1-8(4-2-6)5-3-7;/h2-5H2,1H3;1H
Key Properties
Melting Point
109-111 °C
CAS Common Chemistry
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.52 g/mol | CAS Common Chemistry |
| 192.51700000000002 g/mol | RDKit | |
| 191.00353242399999 g/mol | RDKit | |
| Canonical SMILES | Cl.ClCCN(C)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C5H11Cl2N.ClH/c1-8(4-2-6)5-3-7;/h2-5H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=QZIQJVCYUQZDIR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109-111 °C | CAS Common Chemistry |
| Name | Nitrogen mustard | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 1.8176 | RDKit |
| Molar Refractivity | 46.18500000000003 | RDKit |
