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5-Chloro-2-Mercaptobenzimidazole
CAS: 25369-78-2 | C7H5ClN2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25369-78-2
Molecular Formula:
C7H5ClN2S
Molecular Mass:
184.65 g/mol
Names and Synonyms:
5-Chloro-2-Mercaptobenzimidazole
2H-Benzimidazole-2-thione, 5-chloro-1,3-dihydro-
2-Benzimidazolethiol, 5(or 6)-chloro-
5-Chloro-1,3-dihydro-2H-benzimidazole-2-thione
5-Chloro-2-mercaptobenzimidazole
5-Chlorobenzimidazole-2-thiol
5-Chloro-2-mercapto-1H-benzimidazole
NSC 35063
NSC 45283
5-Chloro-1H-benzoimidazole-2-thione
2-Benzimidazolethiol, 5-chloro-
Identifiers:
SMILES:
Sc1nc2ccc(Cl)cc2[nH]1
InChI:
InChI=1S/C7H5ClN2S/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H2,9,10,11)
Key Properties
Melting Point
305 °C (decomp)
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 |
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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 | 184.65 g/mol | CAS Common Chemistry |
| 184.651 g/mol | RDKit | |
| 183.98619684 g/mol | RDKit | |
| Canonical SMILES | S=C1NC2=CC=C(Cl)C=C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClN2S/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H2,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ZZIHEYOZBRPWMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 305 °C (decomp) | CAS Common Chemistry |
| Name | 5-Chloro-2-mercaptobenzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.505000000000001 | RDKit |
| Molar Refractivity | 48.355700000000006 | RDKit |
