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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
Names and Synonyms:
Bis(2-Chloroethyl)Amine Hydrochloride
Ethanamine, 2-chloro-N-(2-chloroethyl)-, hydrochloride
NSC 10873
Nornitrogen mustard hydrochloride
2,2′-Dichlorodiethylamine hydrochloride
Bis(β-chloroethyl)amine hydrochloride
Bis(2-chloroethyl)amine hydrochloride
N,N-Bis(2-chloroethyl)amine hydrochloride
β,β′-Dichlorodiethylamine hydrochloride
2-Chloro-N-(2-chloroethyl)ethanamine hydrochloride
Bis(2-chloroethyl)ammonium chloride
Leo 72a
1,5-Dichloro-3-azapentane hydrochloride
Di(2-chloroethyl)amine hydrochloride
Bi(2-chloroethyl)amine hydrochloride
Ethanamine, 2-chloro-N-(2-chloroethyl)-, hydrochloride (1:1)
Diethylamine, 2,2′-dichloro-, hydrochloride
Identifiers:
SMILES:
Cl.ClCCNCCCl
InChI:
InChI=1S/C4H9Cl2N.ClH/c5-1-3-7-4-2-6;/h7H,1-4H2;1H
Key Properties
Melting Point
210 °C
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 | 178.49 g/mol | CAS Common Chemistry |
| 176.98788236 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 41.55770000000002 | RDKit |
