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Benzimidazole
CAS: 51-17-2 | C7H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51-17-2
Molecular Formula:
C7H6N2
Molecular Mass:
118.14 g/mol
Names and Synonyms:
Benzimidazole
1H-Benzimidazole
Benzimidazole
3-Azaindole
Azindole
o-Benzimidazole
1,3-Benzodiazole
Benzoglyoxaline
1,3-Diazaindene
N,N′-Methenyl-o-phenylenediamine
Benziminazole
BZI
NSC 759
1H-Benzo[d]imidazole
1H-1,3-Benzodiazole
Identifiers:
SMILES:
c1ccc2[nH]cnc2c1
InChI:
InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
Key Properties
Boiling Point
>360 °C
CAS Common Chemistry
Melting Point
170.5 °C
CAS Common Chemistry
Density
1.23 g/cm³
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 | 118.14 g/mol | CAS Common Chemistry |
| 118.13899999999998 g/mol | RDKit | |
| 118.053098192 g/mol | RDKit | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.227 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzimidazole | CAS Common Chemistry |
| Boiling Point | >360 °C | CAS Common Chemistry |
| Canonical SMILES | N1=CNC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=HYZJCKYKOHLVJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170.5 °C | CAS Common Chemistry |
| Name | Benzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.5629 | RDKit |
| Molar Refractivity | 36.0937 | RDKit |
