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Molecule
Clotrimazole
CAS: 23593-75-1 · C22H17ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23593-75-1
- Molecular Formula
- C22H17ClN2
- Molecular Mass
- 344.85 g/mol
Identifiers
CAS Registry Number
23593-75-1
SMILES
Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
InChI Key
VNFPBHJOKIVQEB-UHFFFAOYSA-N
InChI
InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
Names and Synonyms
- Clotrimazole Synonym
- 1H-Imidazole, 1-[(2-chlorophenyl)diphenylmethyl]- Synonym
- Imidazole, 1-(o-chloro-α,α-diphenylbenzyl)- Synonym
- 1-[(2-Chlorophenyl)diphenylmethyl]-1H-imidazole Synonym
- 1-(o-Chlorotrityl)imidazole Synonym
- Clotrimazole Synonym
- Diphenyl(2-chlorophenyl)(1-imidazolyl)methane Synonym
- 1-(o-Chlorophenyldiphenylmethyl)imidazole Synonym
- BAY 5097 Synonym
- Canesten Synonym
- Mycosporin Synonym
- BAY-B 5097 Synonym
- Empecid Synonym
- Lotrimin Synonym
- Desamix F Synonym
- Mycelex Synonym
- Gyne-Lotrimin Synonym
- Canifug Synonym
- Lotrimin AF Solution Synonym
- Veltrim Synonym
- Femcare Synonym
- Mycelex OTC Synonym
- Mycelex Troche Synonym
- Lotrimin Jock-Itch Cream Synonym
- Trimysten Synonym
- Rimazole Synonym
- Mycelex 7 Synonym
- Mycofug Synonym
- Mycelex G Synonym
- Monobaycuten Synonym
- Lotrimin AF Cream Synonym
- Tibatin Synonym
- Lotrimin Jock-Itch Lotion Synonym
- Pedisafe Synonym
- BAY 5907 Synonym
- NSC 257473 Synonym
- Gyne-Lotrimin 7 Synonym
- Plimycol Synonym
- Locasten Synonym
- Agisten Synonym
- Clotrimazol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.85 g/mol | CAS Common Chemistry |
| 344.845 g/mol | RDKit | |
| 345.85 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC=CC1C(C=2C=CC=CC2)(C=3C=CC=CC3)N4C=NC=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H | CAS Common Chemistry |
| InChI Key | InChIKey=VNFPBHJOKIVQEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147-149 °C | CAS Common Chemistry |
| Name | Clotrimazole | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 5.376700000000004 | RDKit |
| 5.3767 | RDKit | |
| Molar Refractivity | 101.84300000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0455 | RDKit |
| Exact Mass | 344.10802622400007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 344.85 g/mol. Edit any field — others recompute live.
