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Molecule
5-Chlorobenzimidazole
CAS: 4887-82-5 · C7H5ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4887-82-5
- Molecular Formula
- C7H5ClN2
- Molecular Mass
- 152.58 g/mol
Identifiers
CAS Registry Number
4887-82-5
SMILES
Clc1ccc2nc[nH]c2c1
InChI Key
NKLOLMQJDLMZRE-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)
Names and Synonyms
- 5-Chlorobenzimidazole Synonym
- 1H-Benzimidazole, 6-chloro- Synonym
- Benzimidazole, 5-chloro- Synonym
- 1H-Benzimidazole, 5-chloro- Synonym
- Benzimidazole, 5(or 6)-chloro- Synonym
- 6-Chloro-1H-benzimidazole Synonym
- 5-Chlorobenzimidazole Synonym
- 5-Chloro-1H-benzimidazole Synonym
- NSC 3059 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.58 g/mol | CAS Common Chemistry |
| 152.584 g/mol | RDKit | |
| 153.589 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC=2NC=NC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=NKLOLMQJDLMZRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166-167 °C | CAS Common Chemistry |
| Name | 5-Chlorobenzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.2162999999999995 | RDKit |
| 2.2163 | RDKit | |
| Molar Refractivity | 41.10370000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 152.01412584 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 152.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5ClN2.
