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Molecule
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
Identifiers
CAS Registry Number
55-86-7
SMILES
CN(CCCl)CCCl.Cl
InChI Key
QZIQJVCYUQZDIR-UHFFFAOYSA-N
InChI
InChI=1S/C5H11Cl2N.ClH/c1-8(4-2-6)5-3-7;/h2-5H2,1H3;1H
Names and Synonyms
- Nitrogen Mustard Common Name
- Ethanamine, 2-chloro-N-(2-chloroethyl)-N-methyl-, hydrochloride (1:1) Synonym
- Diethylamine, 2,2′-dichloro-N-methyl-, hydrochloride Synonym
- Ethanamine, 2-chloro-N-(2-chloroethyl)-N-methyl-, hydrochloride Synonym
- Bis(2-chloroethyl)methylamine hydrochloride Synonym
- Caryolysine Synonym
- Dichloren Synonym
- 2,2′-Dichloro-N-methyldiethylamine hydrochloride Synonym
- Erasol Synonym
- HN2 hydrochloride Synonym
- MBA hydrochloride Synonym
- Mechlorethamine hydrochloride Synonym
- Methylbis(β-chloroethyl)amine hydrochloride Synonym
- Methylbis(2-chloroethyl)amine hydrochloride Synonym
- Mustargen hydrochloride Synonym
- Mustine hydrochloride Synonym
- Nitrogen mustard hydrochloride Synonym
- NSC 762 hydrochloride Synonym
- Chloramin Synonym
- Nitrogranulogen Synonym
- Chloramine Synonym
- Dimitan Synonym
- Kloramin Synonym
- Embichin Synonym
- Chlormethinum Synonym
- 1,5-Dichloro-3-methyl-3-azapentane hydrochloride Synonym
- NSC 762 Synonym
- Nitrogen mustard Synonym
- Antimit Synonym
- N-Lost Synonym
- N,N-Bis(2-chloroethyl)methanamine hydrochloride Synonym
- Embiquine Synonym
- Bis(2-chloroethyl)-N-methylamine hydrochloride Synonym
- N-Methylbis(2-chloroethyl)amine hydrochloride Synonym
- Erasol hydrochloride Synonym
- Dichloren hydrochloride Synonym
- Nitol Synonym
- Chlorethamine Synonym
- SK 101 Synonym
- Chlormethine hydrochloride Synonym
- NM Synonym
- NCI C56382 Synonym
- Embikhine Synonym
- Nitol takeda Synonym
- Azotoyperite Synonym
- Caryolysine hydrochloride Synonym
- Dema Synonym
- Erasol-Ido Synonym
- Mitoxine Synonym
- Chloramin hydrochloride Synonym
- Dichloromethyldiethylamine hydrochloride Synonym
- Nitrogranulogen hydrochloride Synonym
- Embechine Synonym
- C 6866 Synonym
- Embichin hydrochloride Synonym
- Nitrogen mustard (HN 2) hydrochloride Synonym
- N-Methyl-N,N-bis(2-chloroethyl)amine hydrochloride Synonym
- 2-Chloro-N-(2-chloroethyl)-N-methylethanamine hydrochloride Synonym
- Mechlorothamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.52 g/mol | CAS Common Chemistry |
| 192.51700000000002 g/mol | RDKit | |
| 192.517 g/mol | RDKit | |
| 192.508 g/mol | chempirical lib | |
| 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 |
| 3.01 Ų | chempirical lib | |
| LogP | 1.8176 | RDKit |
| Molar Refractivity | 46.18500000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 191.00353242399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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60
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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
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MW = 192.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12Cl3N.
