Back to Search
1-Benzylimidazole
CAS: 4238-71-5 | C10H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4238-71-5
Molecular Formula:
C10H10N2
Molecular Mass:
158.20 g/mol
Names and Synonyms:
1-Benzylimidazole
1H-Imidazole, 1-(phenylmethyl)-
Imidazole, 1-benzyl-
1-(Phenylmethyl)-1H-imidazole
1-Benzylimidazole
N-Benzylimidazole
1-Benzyl-1H-imidazole
CDD 3500
NSC 126828
NSC 217337
Identifiers:
SMILES:
c1ccc(Cn2ccnc2)cc1
InChI:
InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2
Key Properties
Boiling Point
310 °C
CAS Common Chemistry
Melting Point
68-70 °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 | 158.20 g/mol | CAS Common Chemistry |
| 158.204 g/mol | RDKit | |
| 158.08439832 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 47.77100000000003 | RDKit |
