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2-Chlorobenzimidazole
CAS: 4857-06-1 | C7H5ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4857-06-1
Molecular Formula:
C7H5ClN2
Molecular Mass:
152.58 g/mol
Names and Synonyms:
2-Chlorobenzimidazole
1H-Benzimidazole, 2-chloro-
Benzimidazole, 2-chloro-
2-Chloro-1H-benzimidazole
2-Chlorobenzimidazole
NSC 111358
2-Chloro-1H-benzo[d]imidazole
2-Chloro-1H-1,3-benzodiazole
Identifiers:
SMILES:
Clc1nc2ccccc2[nH]1
InChI:
InChI=1S/C7H5ClN2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)
Key Properties
Melting Point
212-215 °C @ Solvent: Ethanol
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 | 152.58 g/mol | CAS Common Chemistry |
| 152.58399999999997 g/mol | RDKit | |
| 152.01412584 g/mol | RDKit | |
| Canonical SMILES | ClC1=NC=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClN2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=AYPSHJCKSDNETA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212-215 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-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 |
| Molar Refractivity | 41.10370000000001 | RDKit |
