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Phenoxybenzamine Hydrochloride
CAS: 63-92-3 | C18H23Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63-92-3
Molecular Formula:
C18H23Cl2NO
Molecular Mass:
340.29 g/mol
Names and Synonyms:
Phenoxybenzamine Hydrochloride
Benzenemethanamine, N-(2-chloroethyl)-N-(1-methyl-2-phenoxyethyl)-, hydrochloride (1:1)
Benzylamine, N-(2-chloroethyl)-N-(1-methyl-2-phenoxyethyl)-, hydrochloride
Benzenemethanamine, N-(2-chloroethyl)-N-(1-methyl-2-phenoxyethyl)-, hydrochloride
2-(N-Benzyl-2-chloroethylamino)-1-phenoxypropane hydrochloride
N-(2-Chloroethyl)-N-(1-methyl-2-phenoxyethyl)benzylamine, hydrochloride
Dibenzyline hydrochloride
Phenoxybenzamine chloride
Phenoxybenzamine hydrochloride
N-2-Phenoxyisopropyl-N-benzyl-β-chloroethylamine hydrochloride
Dibenzyline chloride
Dibenzylin
Dibenzyran
NSC 37448
Identifiers:
SMILES:
CC(COc1ccccc1)N(CCCl)Cc1ccccc1.Cl
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
Key Properties
Melting Point
137.5-140 °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 | 340.29 g/mol | CAS Common Chemistry |
| 340.2939999999999 g/mol | RDKit | |
| 339.115669716 g/mol | RDKit | |
| 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 |
| LogP | 4.616700000000005 | RDKit |
| Molar Refractivity | 96.21900000000005 | RDKit |
