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Clotrimazole
CAS: 23593-75-1 | C22H17ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23593-75-1
Molecular Formula:
C22H17ClN2
Molecular Weight:
344.845 g/mol
Names and Synonyms:
Clotrimazole
1H-Imidazole, 1-[(2-chlorophenyl)diphenylmethyl]-
Imidazole, 1-(o-chloro-α,α-diphenylbenzyl)-
1-[(2-Chlorophenyl)diphenylmethyl]-1H-imidazole
1-(o-Chlorotrityl)imidazole
Clotrimazole
Diphenyl(2-chlorophenyl)(1-imidazolyl)methane
1-(o-Chlorophenyldiphenylmethyl)imidazole
BAY 5097
Canesten
Mycosporin
BAY-B 5097
Empecid
Lotrimin
Desamix F
Mycelex
Gyne-Lotrimin
Canifug
Lotrimin AF Solution
Veltrim
Femcare
Mycelex OTC
Mycelex Troche
Lotrimin Jock-Itch Cream
Trimysten
Rimazole
Mycelex 7
Mycofug
Mycelex G
Monobaycuten
Lotrimin AF Cream
Tibatin
Lotrimin Jock-Itch Lotion
Pedisafe
BAY 5907
NSC 257473
Gyne-Lotrimin 7
Plimycol
Locasten
Agisten
Clotrimazol
Identifiers:
SMILES:
Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 344.85 g/mol | Legacy Database |
| cas-canonical-smile | ClC=1C=CC=CC1C(C=2C=CC=CC2)(C=3C=CC=CC3)N4C=NC=C4 None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=VNFPBHJOKIVQEB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 147-149 °C None | Legacy Database |
| cas-name | Clotrimazole None | Legacy Database |
| LogP | 5.376700000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 344.845 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 344.10802622400007 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 25 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 4 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.82 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 101.84300000000002 | RDKit |
