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Molecule
1-Benzylimidazole
CAS: 4238-71-5 · C10H10N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4238-71-5
- Molecular Formula
- C10H10N2
- Molecular Mass
- 158.20 g/mol
Identifiers
CAS Registry Number
4238-71-5
SMILES
c1ccc(Cn2ccnc2)cc1
InChI Key
KKKDZZRICRFGSD-UHFFFAOYSA-N
InChI
InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2
Names and Synonyms
- 1-Benzylimidazole Synonym
- 1H-Imidazole, 1-(phenylmethyl)- Synonym
- Imidazole, 1-benzyl- Synonym
- 1-(Phenylmethyl)-1H-imidazole Synonym
- 1-Benzylimidazole Synonym
- N-Benzylimidazole Synonym
- 1-Benzyl-1H-imidazole Synonym
- CDD 3500 Synonym
- NSC 126828 Synonym
- NSC 217337 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.20 g/mol | CAS Common Chemistry |
| 158.204 g/mol | RDKit | |
| 159.212 g/mol | chempirical lib | |
| Boiling Point | 310 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CN(C1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KKKDZZRICRFGSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68-70 °C | CAS Common Chemistry |
| Name | 1-Benzylimidazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.9313999999999998 | RDKit |
| 1.9314 | RDKit | |
| Molar Refractivity | 47.77100000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 158.08439832 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 = 158.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10N2.
