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Molecule
1-Ethyl-2-Methyl-1H-Benzimidazole
CAS: 5805-76-5 · C10H12N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5805-76-5
- Molecular Formula
- C10H12N2
- Molecular Mass
- 160.22 g/mol
Identifiers
CAS Registry Number
5805-76-5
SMILES
CCn1c(C)nc2ccccc21
InChI Key
IPNPFISPYWNXBR-UHFFFAOYSA-N
InChI
InChI=1S/C10H12N2/c1-3-12-8(2)11-9-6-4-5-7-10(9)12/h4-7H,3H2,1-2H3
Names and Synonyms
- 1-Ethyl-2-Methyl-1H-Benzimidazole Systematic Name
- 1H-Benzimidazole, 1-ethyl-2-methyl- Synonym
- Benzimidazole, 1-ethyl-2-methyl- Synonym
- 1-Ethyl-2-methyl-1H-benzimidazole Synonym
- 1-Ethyl-2-methylbenzimidazole Synonym
- NSC 93793 Synonym
- 1-Ethyl-2-methyl-1H-benzo[d]imidazole Synonym
- 1-Ethyl-2-methyl-1H-1,3-benzodiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.22 g/mol | CAS Common Chemistry |
| 161.228 g/mol | chempirical lib | |
| 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 |
| 1 | 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 |
| 2.3646 | RDKit | |
| Molar Refractivity | 50.144000000000034 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 160.100048384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 160.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12N2.
