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1-Ethyl-2-Methyl-1H-Benzimidazole
CAS: 5805-76-5 | C10H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5805-76-5
Molecular Formula:
C10H12N2
Molecular Mass:
160.22 g/mol
Names and Synonyms:
1-Ethyl-2-Methyl-1H-Benzimidazole
1H-Benzimidazole, 1-ethyl-2-methyl-
Benzimidazole, 1-ethyl-2-methyl-
1-Ethyl-2-methyl-1H-benzimidazole
1-Ethyl-2-methylbenzimidazole
NSC 93793
1-Ethyl-2-methyl-1H-benzo[d]imidazole
1-Ethyl-2-methyl-1H-1,3-benzodiazole
Identifiers:
SMILES:
CCn1c(C)nc2ccccc21
InChI:
InChI=1S/C10H12N2/c1-3-12-8(2)11-9-6-4-5-7-10(9)12/h4-7H,3H2,1-2H3
Key Properties
Boiling Point
296 °C
CAS Common Chemistry
Melting Point
51 °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 | 160.22 g/mol | CAS Common Chemistry |
| 160.100048384 g/mol | RDKit | |
| Boiling Point | 296 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=2C=CC=CC2N(C1C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2/c1-3-12-8(2)11-9-6-4-5-7-10(9)12/h4-7H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IPNPFISPYWNXBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51 °C | CAS Common Chemistry |
| Name | 1-Ethyl-2-methyl-1H-benzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 2.3646200000000004 | RDKit |
| Molar Refractivity | 50.144000000000034 | RDKit |
