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Molecule
Chlophedianol Hydrochloride
CAS: 511-13-7 · C17H21Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 511-13-7
- Molecular Formula
- C17H21Cl2NO
- Molecular Mass
- 326.27 g/mol
Identifiers
CAS Registry Number
511-13-7
SMILES
CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl.Cl
InChI Key
XYGSFNHCFFAJPO-UHFFFAOYSA-N
InChI
InChI=1S/C17H20ClNO.ClH/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18;/h3-11,20H,12-13H2,1-2H3;1H
Names and Synonyms
- Chlophedianol Hydrochloride Common Name
- Benzenemethanol, 2-chloro-α-[2-(dimethylamino)ethyl]-α-phenyl-, hydrochloride (1:1) Synonym
- Benzhydrol, 2-chloro-α-[2-(dimethylamino)ethyl]-, hydrochloride Synonym
- Benzenemethanol, 2-chloro-α-[2-(dimethylamino)ethyl]-α-phenyl-, hydrochloride Synonym
- SL 501 Synonym
- Chlophedianol hydrochloride Synonym
- 2-Chloro-α-[2-(dimethylamino)ethyl]benzhydrol hydrochloride Synonym
- 1-o-Chlorophenyl-1-phenyl-3-dimethylamino-1-propanol hydrochloride Synonym
- α-(2-Dimethylaminoethyl)-o-chlorobenzhydrol hydrochloride Synonym
- ULO Synonym
- SK 74 Synonym
- Clofedanol hydrochloride Synonym
- Detigon Synonym
- Ulone Synonym
- Refugal Synonym
- Pectolitan Synonym
- Coldrin Synonym
- 1-(2-Chlorophenyl)-3-(dimethylamino)-1-phenylpropan-1-ol hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.27 g/mol | CAS Common Chemistry |
| 326.267 g/mol | RDKit | |
| 326.261 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H20ClNO.ClH/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18;/h3-11,20H,12-13H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=XYGSFNHCFFAJPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190-191 °C | CAS Common Chemistry |
| Name | Chlophedianol hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| 23.24 Ų | chempirical lib | |
| LogP | 3.949400000000004 | RDKit |
| 3.9494 | RDKit | |
| Molar Refractivity | 91.31180000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 325.100019652 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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.
External Resources
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MW = 326.27 g/mol. Edit any field — others recompute live.
