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Molecule
Chlorfenazole
CAS: 3574-96-7 · C13H9ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3574-96-7
- Molecular Formula
- C13H9ClN2
- Molecular Mass
- 228.68 g/mol
Identifiers
CAS Registry Number
3574-96-7
SMILES
Clc1ccccc1-c1nc2ccccc2[nH]1
InChI Key
OILIYWFQRJOPAI-UHFFFAOYSA-N
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)
Names and Synonyms
- Chlorfenazole Common Name
- 1H-Benzimidazole, 2-(2-chlorophenyl)- Synonym
- Benzimidazole, 2-(o-chlorophenyl)- Synonym
- 2-(2-Chlorophenyl)-1H-benzimidazole Synonym
- 2-(2-Chlorophenyl)benzimidazole Synonym
- 2-(2′-Chlorophenyl)benzimidazole Synonym
- 2-(o-Chlorophenyl)benzimidazole Synonym
- G 572 Synonym
- NSC 128751 Synonym
- Chlorfenazole Synonym
- 2-(2-Chlorophenyl)-1H-benzo[d]imidazole Synonym
- 2-(2-Chlorophenyl)-1H-1,3-benzodiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.68 g/mol | CAS Common Chemistry |
| 228.682 g/mol | RDKit | |
| 228.679 g/mol | chempirical lib | |
| 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 |
| 3.8833 | RDKit | |
| Molar Refractivity | 66.53970000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 228.045425968 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.
External Resources
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MW = 228.68 g/mol. Edit any field — others recompute live.
