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Molecule
Phenoxybenzamine Hydrochloride
CAS: 63-92-3 · C18H23Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63-92-3
- Molecular Formula
- C18H23Cl2NO
- Molecular Mass
- 340.29 g/mol
Identifiers
CAS Registry Number
63-92-3
SMILES
CC(COc1ccccc1)N(CCCl)Cc1ccccc1.Cl
InChI Key
VBCPVIWPDJVHAN-UHFFFAOYSA-N
InChI
InChI=1S/C18H22ClNO.ClH/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17;/h2-11,16H,12-15H2,1H3;1H
Names and Synonyms
- Phenoxybenzamine Hydrochloride Common Name
- Benzenemethanamine, N-(2-chloroethyl)-N-(1-methyl-2-phenoxyethyl)-, hydrochloride (1:1) Synonym
- Benzylamine, N-(2-chloroethyl)-N-(1-methyl-2-phenoxyethyl)-, hydrochloride Synonym
- Benzenemethanamine, N-(2-chloroethyl)-N-(1-methyl-2-phenoxyethyl)-, hydrochloride Synonym
- 2-(N-Benzyl-2-chloroethylamino)-1-phenoxypropane hydrochloride Synonym
- N-(2-Chloroethyl)-N-(1-methyl-2-phenoxyethyl)benzylamine, hydrochloride Synonym
- Dibenzyline hydrochloride Synonym
- Phenoxybenzamine chloride Synonym
- Phenoxybenzamine hydrochloride Synonym
- N-2-Phenoxyisopropyl-N-benzyl-β-chloroethylamine hydrochloride Synonym
- Dibenzyline chloride Synonym
- Dibenzylin Synonym
- Dibenzyran Synonym
- NSC 37448 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.29 g/mol | CAS Common Chemistry |
| 340.2939999999999 g/mol | RDKit | |
| 340.294 g/mol | RDKit | |
| 340.288 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClCCN(CC=1C=CC=CC1)C(C)COC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H22ClNO.ClH/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17;/h2-11,16H,12-15H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=VBCPVIWPDJVHAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137.5-140 °C | CAS Common Chemistry |
| Name | Phenoxybenzamine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.47 Ų | RDKit |
| 12.24 Ų | chempirical lib | |
| LogP | 4.616700000000005 | RDKit |
| 4.6167 | RDKit | |
| Molar Refractivity | 96.21900000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 339.115669716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 340.29 g/mol. Edit any field — others recompute live.
