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2-Amino-5-Chlorobenzimidazole
CAS: 5418-93-9 | C7H6ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5418-93-9
Molecular Formula:
C7H6ClN3
Molecular Mass:
167.60 g/mol
Names and Synonyms:
2-Amino-5-Chlorobenzimidazole
1H-Benzimidazol-2-amine, 6-chloro-
Benzimidazole, 2-amino-5-chloro-
1H-Benzimidazol-2-amine, 5-chloro-
Benzimidazole, 2-amino-5(or 6)-chloro-
6-Chloro-1H-benzimidazol-2-amine
2-Amino-5-chlorobenzimidazole
2-Amino-6-chlorobenzimidazole
5-Chloro-2-benzimidazolamine
5-Chloro-2-aminobenzimidazole
2-Amino-5-chloro-1H-benzimidazole
NSC 10545
5-Chlorobenzoimidazol-2-ylamine
5-Chloro-1H-benzimidazol-2-amine
Identifiers:
SMILES:
N=c1[nH]c2ccc(Cl)cc2[nH]1
InChI:
InChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)
Key Properties
Melting Point
167-168 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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 | 167.60 g/mol | CAS Common Chemistry |
| 167.59900000000002 g/mol | RDKit | |
| 167.025024872 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 43.5141 | RDKit |
