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2-Propyl-1H-Benzimidazole
CAS: 5465-29-2 | C10H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5465-29-2
Molecular Formula:
C10H12N2
Molecular Mass:
160.22 g/mol
Names and Synonyms:
2-Propyl-1H-Benzimidazole
1H-Benzimidazole, 2-propyl-
Benzimidazole, 2-propyl-
2-Propyl-1H-benzimidazole
2-Propylbenzimidazole
NSC 28962
NSC 40172
2-Propyl-1H-1,3-benzodiazole
Identifiers:
SMILES:
CCCc1nc2ccccc2[nH]1
InChI:
InChI=1S/C10H12N2/c1-2-5-10-11-8-6-3-4-7-9(8)12-10/h3-4,6-7H,2,5H2,1H3,(H,11,12)
Key Properties
Boiling Point
220 °C
CAS Common Chemistry
Melting Point
152-153 °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 | 220 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=2C=CC=CC2NC1CCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2/c1-2-5-10-11-8-6-3-4-7-9(8)12-10/h3-4,6-7H,2,5H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=FBLJZPQLNMVEMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 152-153 °C | CAS Common Chemistry |
| Name | 2-Propyl-1H-benzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.5154000000000005 | RDKit |
| Molar Refractivity | 50.08870000000003 | RDKit |
