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Molecule
2-Amino-5-Chlorobenzimidazole
CAS: 5418-93-9 · C7H6ClN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5418-93-9
- Molecular Formula
- C7H6ClN3
- Molecular Mass
- 167.60 g/mol
Identifiers
CAS Registry Number
5418-93-9
SMILES
N=c1[nH]c2ccc(Cl)cc2[nH]1
InChI Key
PDOCNPCPPLPXRV-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)
Names and Synonyms
- 2-Amino-5-Chlorobenzimidazole Systematic Name
- 1H-Benzimidazol-2-amine, 6-chloro- Synonym
- Benzimidazole, 2-amino-5-chloro- Synonym
- 1H-Benzimidazol-2-amine, 5-chloro- Synonym
- Benzimidazole, 2-amino-5(or 6)-chloro- Synonym
- 6-Chloro-1H-benzimidazol-2-amine Synonym
- 2-Amino-5-chlorobenzimidazole Synonym
- 2-Amino-6-chlorobenzimidazole Synonym
- 5-Chloro-2-benzimidazolamine Synonym
- 5-Chloro-2-aminobenzimidazole Synonym
- 2-Amino-5-chloro-1H-benzimidazole Synonym
- NSC 10545 Synonym
- 5-Chlorobenzoimidazol-2-ylamine Synonym
- 5-Chloro-1H-benzimidazol-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.60 g/mol | CAS Common Chemistry |
| 167.59900000000002 g/mol | RDKit | |
| 167.599 g/mol | RDKit | |
| 167.596 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC=2NC(=NC2C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=PDOCNPCPPLPXRV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167-168 °C | CAS Common Chemistry |
| Name | 2-Amino-5-chlorobenzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.43 Ų | RDKit |
| LogP | 1.6288699999999998 | RDKit |
| 1.6289 | RDKit | |
| Molar Refractivity | 43.5141 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 167.025024872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 167.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6ClN3.
