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Chlorfenazole
CAS: 3574-96-7 | C13H9ClN2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
3574-96-7
Molecular Formula:
C13H9ClN2
Molecular Mass:
228.68 g/mol
Names and Synonyms:
Chlorfenazole
1H-Benzimidazole, 2-(2-chlorophenyl)-
Benzimidazole, 2-(o-chlorophenyl)-
2-(2-Chlorophenyl)-1H-benzimidazole
2-(2-Chlorophenyl)benzimidazole
2-(2′-Chlorophenyl)benzimidazole
2-(o-Chlorophenyl)benzimidazole
G 572
NSC 128751
Chlorfenazole
2-(2-Chlorophenyl)-1H-benzo[d]imidazole
2-(2-Chlorophenyl)-1H-1,3-benzodiazole
Identifiers:
SMILES:
Clc1ccccc1-c1nc2ccccc2[nH]1
InChI:
InChI=1S/C13H9ClN2/c14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13/h1-8H,(H,15,16)
Key Properties
Melting Point
234 °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 | 228.68 g/mol | CAS Common Chemistry |
| 228.682 g/mol | RDKit | |
| 228.045425968 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC=CC1C2=NC=3C=CC=CC3N2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9ClN2/c14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13/h1-8H,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=OILIYWFQRJOPAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 234 °C | CAS Common Chemistry |
| Name | Chlorfenazole | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 3.883300000000002 | RDKit |
| Molar Refractivity | 66.53970000000002 | RDKit |
