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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
Names and Synonyms:
Chlormethine
Ethanamine, 2-chloro-N-(2-chloroethyl)-N-methyl-
Diethylamine, 2,2′-dichloro-N-methyl-
2-Chloro-N-(2-chloroethyl)-N-methylethanamine
N,N-Bis(2-chloroethyl)methylamine
Bis(β-chloroethyl)methylamine
Bis(2-chloroethyl)methylamine
Chlormethine
Di(2-chloroethyl)methylamine
2,2′-Dichloro-N-methyldiethylamine
HN2 (amine)
MBA
Mechlorethamine
Methylbis(β-chloroethyl)amine
N-Methyl-2,2′-dichlorodiethylamine
Methyldi(2-chloroethyl)amine
Mustargen
Mustine
N-Methylbis(2-chloroethyl)amine
Methylbis(2-chloroethyl)amine
N-Methylbis(β-chloroethyl)amine
N,N-Di(chloroethyl)methylamine
Cloramin
Chlorethazine
HN2
Methyl-β,β-dichlorodiethylamine
Mustine Note
Nitrogen mustard (HN 2)
NSC 128663
Valchlor
Ledaga
Identifiers:
SMILES:
CN(CCCl)CCCl
InChI:
InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3
Key Properties
Boiling Point
87 °C @ Press: 18 Torr
CAS Common Chemistry
Melting Point
-60 °C
CAS Common Chemistry
Density
1.12 g/cm³
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 | 156.06 g/mol | CAS Common Chemistry |
| 156.056 g/mol | RDKit | |
| 155.026854712 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.118 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chlormethine | CAS Common Chemistry |
| Boiling Point | 87 °C @ Press: 18 Torr | 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 |
| Chlormethine | 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 |
| LogP | 1.3958 | RDKit |
| Molar Refractivity | 38.93700000000001 | RDKit |
