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Molecule
1-Benzyl-2-Methylimidazole
CAS: 13750-62-4 · C11H12N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13750-62-4
- Molecular Formula
- C11H12N2
- Molecular Mass
- 172.23 g/mol
Identifiers
CAS Registry Number
13750-62-4
SMILES
Cc1nccn1Cc1ccccc1
InChI Key
FBHPRUXJQNWTEW-UHFFFAOYSA-N
InChI
InChI=1S/C11H12N2/c1-10-12-7-8-13(10)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
Names and Synonyms
- 1-Benzyl-2-Methylimidazole Synonym
- 1H-Imidazole, 2-methyl-1-(phenylmethyl)- Synonym
- Imidazole, 1-benzyl-2-methyl- Synonym
- 2-Methyl-1-(phenylmethyl)-1H-imidazole Synonym
- 1-Benzyl-2-methylimidazole Synonym
- N-Benzyl-2-methylimidazole Synonym
- Curezol 1B2MZ Synonym
- 1B2MZ Synonym
- 2-Methyl-N-benzylimidazole Synonym
- Epicure BMI 12 Synonym
- 1-Benzyl-2-methyl-1H-imidazole Synonym
- JER Cure BMI 12 Synonym
- Texnol BEM 12 Synonym
- 1-Phenylmethyl-2-methylimidazole Synonym
- BMI 12 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.23 g/mol | CAS Common Chemistry |
| 172.23100000000002 g/mol | RDKit | |
| 172.231 g/mol | RDKit | |
| Canonical SMILES | N=1C=CN(C1C)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12N2/c1-10-12-7-8-13(10)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FBHPRUXJQNWTEW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Benzyl-2-methylimidazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 2.23982 | RDKit |
| 2.2398 | RDKit | |
| Molar Refractivity | 52.50800000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 172.100048384 g/mol | RDKit |
| Boiling Point | 125-127 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 172.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12N2.
