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2-Ethylbenzimidazole
CAS: 1848-84-6 | C9H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1848-84-6
Molecular Formula:
C9H10N2
Molecular Mass:
146.19 g/mol
Names and Synonyms:
2-Ethylbenzimidazole
1H-Benzimidazole, 2-ethyl-
Benzimidazole, 2-ethyl-
2-Ethyl-1H-benzimidazole
2-Ethylbenzimidazole
NSC 28961
NSC 38878
2-Ethyl-1H-1,3-benzodiazole
2-Ethyl-1H-benzo[d]imidazole
Identifiers:
SMILES:
CCc1nc2ccccc2[nH]1
InChI:
InChI=1S/C9H10N2/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11)
Key Properties
Melting Point
174-175 °C
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 | 146.19 g/mol | CAS Common Chemistry |
| 146.19299999999998 g/mol | RDKit | |
| 146.08439832 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 | RDKit |
