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Molecule
Dibazole
CAS: 621-72-7 · C14H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 621-72-7
- Molecular Formula
- C14H12N2
- Molecular Mass
- 208.26 g/mol
Identifiers
CAS Registry Number
621-72-7
SMILES
c1ccc(Cc2nc3ccccc3[nH]2)cc1
InChI Key
YTLQFZVCLXFFRK-UHFFFAOYSA-N
InChI
InChI=1S/C14H12N2/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)
Names and Synonyms
- Dibazole Synonym
- 1H-Benzimidazole, 2-(phenylmethyl)- Synonym
- Benzimidazole, 2-benzyl- Synonym
- 2-(Phenylmethyl)-1H-benzimidazole Synonym
- Bendazol Synonym
- 2-Benzylbenzimidazole Synonym
- Dibasol Synonym
- Dibazol Synonym
- Dibazole Synonym
- Tromasedan Synonym
- Bendazole Synonym
- NSC 60020 Synonym
- NSC 631632 Synonym
- 2-Benzyl-1H-benzimidazole Synonym
- 2-Benzyl-1H-benzo[d]imidazole Synonym
- 2-Benzyl-1H-1,3-benzodiazole Synonym
- 2-Benzyl-1H-benzoimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 187 °C | CAS Common Chemistry |
| Name | Dibazole | CAS Common Chemistry |
| Molecular Mass | 208.26 g/mol | CAS Common Chemistry |
| 208.26400000000004 g/mol | RDKit | |
| 208.264 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.14 g/cm3 @ 298.15 °C | CAS Common Chemistry | |
| Canonical SMILES | N=1C=2C=CC=CC2NC1CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12N2/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=YTLQFZVCLXFFRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 3.1537000000000006 | RDKit |
| 3.1537 | RDKit | |
| Molar Refractivity | 65.34170000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 208.100048384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 208.26 g/mol; density = 1.140 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12N2.
