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Molecule
5-Chloro-2-Methylbenzimidazole
CAS: 2818-69-1 · C8H7ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2818-69-1
- Molecular Formula
- C8H7ClN2
- Molecular Mass
- 166.61 g/mol
Identifiers
CAS Registry Number
2818-69-1
SMILES
Cc1nc2ccc(Cl)cc2[nH]1
InChI Key
NICFDLORAOTXMD-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClN2/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,1H3,(H,10,11)
Names and Synonyms
- 5-Chloro-2-Methylbenzimidazole Systematic Name
- 1H-Benzimidazole, 6-chloro-2-methyl- Synonym
- Benzimidazole, 5-chloro-2-methyl- Synonym
- 1H-Benzimidazole, 5-chloro-2-methyl- Synonym
- Benzimidazole, 5(or 6)-chloro-2-methyl- Synonym
- 6-Chloro-2-methyl-1H-benzimidazole Synonym
- 2-Methyl-5-chlorobenzimidazole Synonym
- 5-Chloro-2-methylbenzimidazole Synonym
- Rosalin Synonym
- Rozalin Synonym
- 5-Chloro-2-methyl-1H-benzimidazole Synonym
- 6-Chloro-2-methylbenzimidazole Synonym
- NSC 60139 Synonym
- 5-Chloro-2-methyl-1H-benzoimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.61 g/mol | CAS Common Chemistry |
| 166.611 g/mol | RDKit | |
| 166.608 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC=2NC(=NC2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClN2/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=NICFDLORAOTXMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 215-218 °C | CAS Common Chemistry |
| Name | 5-Chloro-2-methylbenzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.5247200000000003 | RDKit |
| 2.5247 | RDKit | |
| Molar Refractivity | 45.84070000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 166.029775904 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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200 ppm
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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 = 166.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClN2.
