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Molecule
2-Ethylbenzimidazole
CAS: 1848-84-6 · C9H10N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1848-84-6
- Molecular Formula
- C9H10N2
- Molecular Mass
- 146.19 g/mol
Identifiers
CAS Registry Number
1848-84-6
SMILES
CCc1nc2ccccc2[nH]1
InChI Key
QHCCOYAKYCWDOJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N2/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11)
Names and Synonyms
- 2-Ethylbenzimidazole Systematic Name
- 1H-Benzimidazole, 2-ethyl- Synonym
- Benzimidazole, 2-ethyl- Synonym
- 2-Ethyl-1H-benzimidazole Synonym
- 2-Ethylbenzimidazole Synonym
- NSC 28961 Synonym
- NSC 38878 Synonym
- 2-Ethyl-1H-1,3-benzodiazole Synonym
- 2-Ethyl-1H-benzo[d]imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.19 g/mol | CAS Common Chemistry |
| 146.19299999999998 g/mol | RDKit | |
| 146.193 g/mol | RDKit | |
| Canonical SMILES | N=1C=2C=CC=CC2NC1CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=QHCCOYAKYCWDOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174-175 °C | CAS Common Chemistry |
| Name | 2-Ethylbenzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.1253 | RDKit |
| Molar Refractivity | 45.47170000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 146.08439832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 146.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10N2.
