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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
Names and Synonyms:
Dibazole
1H-Benzimidazole, 2-(phenylmethyl)-
Benzimidazole, 2-benzyl-
2-(Phenylmethyl)-1H-benzimidazole
Bendazol
2-Benzylbenzimidazole
Dibasol
Dibazol
Dibazole
Tromasedan
Bendazole
NSC 60020
NSC 631632
2-Benzyl-1H-benzimidazole
2-Benzyl-1H-benzo[d]imidazole
2-Benzyl-1H-1,3-benzodiazole
2-Benzyl-1H-benzoimidazole
Identifiers:
SMILES:
c1ccc(Cc2nc3ccccc3[nH]2)cc1
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)
Key Properties
Melting Point
187 °C
CAS Common Chemistry
Density
1.14 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 | 208.26 g/mol | CAS Common Chemistry |
| 208.26400000000004 g/mol | RDKit | |
| 208.100048384 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.14 g/cm3 @ Temp: 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 |
| Melting Point | 187 °C | CAS Common Chemistry |
| Name | Dibazole | 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 |
| Molar Refractivity | 65.34170000000003 | RDKit |
