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Molecule
Benzenemethanamine, N,N-Bis(2-Chloroethyl)-, Hydrochloride (1:1)
CAS: 10429-82-0 · C11H16Cl3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10429-82-0
- Molecular Formula
- C11H16Cl3N
- Molecular Mass
- 268.61 g/mol
Identifiers
CAS Registry Number
10429-82-0
SMILES
Cl.ClCCN(CCCl)Cc1ccccc1
InChI Key
AZRWNJFEUSHORT-UHFFFAOYSA-N
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
Names and Synonyms
- Benzenemethanamine, N,N-Bis(2-Chloroethyl)-, Hydrochloride (1:1) Systematic Name
- Benzenemethanamine, N,N-bis(2-chloroethyl)-, hydrochloride (1:1) Synonym
- Benzylamine, N,N-bis(2-chloroethyl)-, hydrochloride Synonym
- Benzenemethanamine, N,N-bis(2-chloroethyl)-, hydrochloride Synonym
- N-Benzylbis(2-chloroethyl)amine hydrochloride Synonym
- Benzylbis(2-chloroethyl)amine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.61 g/mol | CAS Common Chemistry |
| 268.615 g/mol | RDKit | |
| 268.606 g/mol | chempirical lib | |
| 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 |
| 3.01 Ų | chempirical lib | |
| LogP | 3.3880000000000017 | RDKit |
| 3.388 | RDKit | |
| Molar Refractivity | 70.40700000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 267.034832552 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 268.61 g/mol. Edit any field — others recompute live.
