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Molecule
Bis(2-Chloroethyl)Amine Hydrochloride
CAS: 821-48-7 · C4H10Cl3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 821-48-7
- Molecular Formula
- C4H10Cl3N
- Molecular Mass
- 178.49 g/mol
Identifiers
CAS Registry Number
821-48-7
SMILES
Cl.ClCCNCCCl
InChI Key
YMDZDFSUDFLGMX-UHFFFAOYSA-N
InChI
InChI=1S/C4H9Cl2N.ClH/c5-1-3-7-4-2-6;/h7H,1-4H2;1H
Names and Synonyms
- Bis(2-Chloroethyl)Amine Hydrochloride Synonym
- Ethanamine, 2-chloro-N-(2-chloroethyl)-, hydrochloride Synonym
- NSC 10873 Synonym
- Nornitrogen mustard hydrochloride Synonym
- 2,2′-Dichlorodiethylamine hydrochloride Synonym
- Bis(β-chloroethyl)amine hydrochloride Synonym
- Bis(2-chloroethyl)amine hydrochloride Synonym
- N,N-Bis(2-chloroethyl)amine hydrochloride Synonym
- β,β′-Dichlorodiethylamine hydrochloride Synonym
- 2-Chloro-N-(2-chloroethyl)ethanamine hydrochloride Synonym
- Bis(2-chloroethyl)ammonium chloride Synonym
- Leo 72a Synonym
- 1,5-Dichloro-3-azapentane hydrochloride Synonym
- Di(2-chloroethyl)amine hydrochloride Synonym
- Bi(2-chloroethyl)amine hydrochloride Synonym
- Ethanamine, 2-chloro-N-(2-chloroethyl)-, hydrochloride (1:1) Synonym
- Diethylamine, 2,2′-dichloro-, hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.49 g/mol | CAS Common Chemistry |
| 178.481 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClCCNCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C4H9Cl2N.ClH/c5-1-3-7-4-2-6;/h7H,1-4H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=YMDZDFSUDFLGMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210 °C | CAS Common Chemistry |
| Name | Bis(2-chloroethyl)amine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 1.4753999999999998 | RDKit |
| 1.4754 | RDKit | |
| Molar Refractivity | 41.55770000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 176.98788236 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 178.49 g/mol. Edit any field — others recompute live.
