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2-Phenylbenzimidazole
CAS: 716-79-0 | C13H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
716-79-0
Molecular Formula:
C13H10N2
Molecular Mass:
194.24 g/mol
Names and Synonyms:
2-Phenylbenzimidazole
1H-Benzimidazole, 2-phenyl-
Benzimidazole, 2-phenyl-
2-Phenyl-1H-benzimidazole
2-Phenylbenzimidazole
Phenzidole
Phenzidol
Phenizidole
Gainex
G 570
NSC 251956
2-Phenyl-1H-benzo[d]imidazole
2-Phenyl-1H-1,3-benzodiazole
Identifiers:
SMILES:
c1ccc(-c2nc3ccccc3[nH]2)cc1
InChI:
InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15)
Key Properties
Melting Point
293 °C
CAS Common Chemistry
Density
1.06 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 | 194.24 g/mol | CAS Common Chemistry |
| 194.237 g/mol | RDKit | |
| 194.08439832 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.06 g/cm3 @ Temp: 25.00 °C | CAS Common Chemistry | |
| Canonical SMILES | N=1C=2C=CC=CC2NC1C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=DWYHDSLIWMUSOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 293 °C | CAS Common Chemistry |
| Name | 2-Phenylbenzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 3.2299000000000007 | RDKit |
| Molar Refractivity | 61.52970000000002 | RDKit |
