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Molecule
2-Phenylbenzimidazole
CAS: 716-79-0 · C13H10N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 716-79-0
- Molecular Formula
- C13H10N2
- Molecular Mass
- 194.24 g/mol
Identifiers
CAS Registry Number
716-79-0
SMILES
c1ccc(-c2nc3ccccc3[nH]2)cc1
InChI Key
DWYHDSLIWMUSOO-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Phenylbenzimidazole Systematic Name
- 1H-Benzimidazole, 2-phenyl- Synonym
- Benzimidazole, 2-phenyl- Synonym
- 2-Phenyl-1H-benzimidazole Synonym
- 2-Phenylbenzimidazole Synonym
- Phenzidole Synonym
- Phenzidol Synonym
- Phenizidole Synonym
- Gainex Synonym
- G 570 Synonym
- NSC 251956 Synonym
- 2-Phenyl-1H-benzo[d]imidazole Synonym
- 2-Phenyl-1H-1,3-benzodiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.06 g/cm3 @ 25.00 °C | CAS Common Chemistry | |
| Canonical SMILES | N=1C=2C=CC=CC2NC1C=3C=CC=CC3 | CAS Common Chemistry |
| Molecular Mass | 194.24 g/mol | CAS Common Chemistry |
| 194.237 g/mol | RDKit | |
| 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 |
| 3.2299 | RDKit | |
| Molar Refractivity | 61.52970000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 194.08439832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 194.24 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10N2.
