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Molecule
Chlormethine
CAS: 51-75-2 · C5H11Cl2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51-75-2
- Molecular Formula
- C5H11Cl2N
- Molecular Mass
- 156.06 g/mol
Identifiers
CAS Registry Number
51-75-2
SMILES
CN(CCCl)CCCl
InChI Key
HAWPXGHAZFHHAD-UHFFFAOYSA-N
InChI
InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3
Names and Synonyms
- Chlormethine Common Name
- Ethanamine, 2-chloro-N-(2-chloroethyl)-N-methyl- Synonym
- Diethylamine, 2,2′-dichloro-N-methyl- Synonym
- 2-Chloro-N-(2-chloroethyl)-N-methylethanamine Synonym
- N,N-Bis(2-chloroethyl)methylamine Synonym
- Bis(β-chloroethyl)methylamine Synonym
- Bis(2-chloroethyl)methylamine Synonym
- Chlormethine Synonym
- Di(2-chloroethyl)methylamine Synonym
- 2,2′-Dichloro-N-methyldiethylamine Synonym
- HN2 (amine) Synonym
- MBA Synonym
- Mechlorethamine Synonym
- Methylbis(β-chloroethyl)amine Synonym
- N-Methyl-2,2′-dichlorodiethylamine Synonym
- Methyldi(2-chloroethyl)amine Synonym
- Mustargen Synonym
- Mustine Synonym
- N-Methylbis(2-chloroethyl)amine Synonym
- Methylbis(2-chloroethyl)amine Synonym
- N-Methylbis(β-chloroethyl)amine Synonym
- N,N-Di(chloroethyl)methylamine Synonym
- Cloramin Synonym
- Chlorethazine Synonym
- HN2 Synonym
- Methyl-β,β-dichlorodiethylamine Synonym
- Mustine Note Synonym
- Nitrogen mustard (HN 2) Synonym
- NSC 128663 Synonym
- Valchlor Synonym
- Ledaga Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.06 g/mol | CAS Common Chemistry |
| 156.056 g/mol | RDKit | |
| 156.05 g/mol | chempirical lib | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.118 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chlormethine | CAS Common Chemistry |
| Canonical SMILES | ClCCN(C)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HAWPXGHAZFHHAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -60 °C | CAS Common Chemistry |
| Name | Mechlorethamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.3958 | RDKit |
| Molar Refractivity | 38.93700000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 155.026854712 g/mol | RDKit |
| Boiling Point | 87 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 156.06 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
