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Nitrogen Mustard
CAS: 55-86-7 | C5H12Cl3N
2D Structure
3D Structure
Loading 3D structure...
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.
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 |
