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Molecule
2-Propyl-1H-Benzimidazole
CAS: 5465-29-2 · C10H12N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5465-29-2
- Molecular Formula
- C10H12N2
- Molecular Mass
- 160.22 g/mol
Identifiers
CAS Registry Number
5465-29-2
SMILES
CCCc1nc2ccccc2[nH]1
InChI Key
FBLJZPQLNMVEMR-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Propyl-1H-Benzimidazole Systematic Name
- 1H-Benzimidazole, 2-propyl- Synonym
- Benzimidazole, 2-propyl- Synonym
- 2-Propyl-1H-benzimidazole Synonym
- 2-Propylbenzimidazole Synonym
- NSC 28962 Synonym
- NSC 40172 Synonym
- 2-Propyl-1H-1,3-benzodiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.22 g/mol | CAS Common Chemistry |
| 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 |
| 2.5154 | RDKit | |
| Molar Refractivity | 50.08870000000003 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
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| 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.
