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Benzenemethanamine, N,N-Bis(2-Chloroethyl)-, Hydrochloride (1:1)
CAS: 10429-82-0 | C11H16Cl3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10429-82-0
Molecular Formula:
C11H16Cl3N
Molecular Mass:
268.61 g/mol
Names and Synonyms:
Benzenemethanamine, N,N-Bis(2-Chloroethyl)-, Hydrochloride (1:1)
Benzenemethanamine, N,N-bis(2-chloroethyl)-, hydrochloride (1:1)
Benzylamine, N,N-bis(2-chloroethyl)-, hydrochloride
Benzenemethanamine, N,N-bis(2-chloroethyl)-, hydrochloride
N-Benzylbis(2-chloroethyl)amine hydrochloride
Benzylbis(2-chloroethyl)amine hydrochloride
Identifiers:
SMILES:
Cl.ClCCN(CCCl)Cc1ccccc1
InChI:
InChI=1S/C11H15Cl2N.ClH/c12-6-8-14(9-7-13)10-11-4-2-1-3-5-11;/h1-5H,6-10H2;1H
Key Properties
Melting Point
148-150 °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 | 268.61 g/mol | CAS Common Chemistry |
| 268.615 g/mol | RDKit | |
| 267.034832552 g/mol | RDKit | |
| Canonical SMILES | Cl.ClCCN(CC=1C=CC=CC1)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C11H15Cl2N.ClH/c12-6-8-14(9-7-13)10-11-4-2-1-3-5-11;/h1-5H,6-10H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=AZRWNJFEUSHORT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148-150 °C | CAS Common Chemistry |
| Name | Benzenemethanamine, N,N-bis(2-chloroethyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 3.3880000000000017 | RDKit |
| Molar Refractivity | 70.40700000000004 | RDKit |
