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Molecule
2-Pentyl-1H-Benzimidazole
CAS: 5851-46-7 · C12H16N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5851-46-7
- Molecular Formula
- C12H16N2
- Molecular Mass
- 188.27 g/mol
Identifiers
CAS Registry Number
5851-46-7
SMILES
CCCCCc1nc2ccccc2[nH]1
InChI Key
OYGJENONTDCXGW-UHFFFAOYSA-N
InChI
InChI=1S/C12H16N2/c1-2-3-4-9-12-13-10-7-5-6-8-11(10)14-12/h5-8H,2-4,9H2,1H3,(H,13,14)
Names and Synonyms
- 2-Pentyl-1H-Benzimidazole Systematic Name
- 1H-Benzimidazole, 2-pentyl- Synonym
- Benzimidazole, 2-pentyl- Synonym
- 2-Pentyl-1H-benzimidazole Synonym
- 2-Pentylbenzimidazole Synonym
- 2-Amylbenzimidazole Synonym
- 2-Pentyl-1H-benzo[d]imidazole Synonym
- 2-Pentyl-1H-1,3-benzodiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.27 g/mol | CAS Common Chemistry |
| 188.27400000000003 g/mol | RDKit | |
| 188.274 g/mol | RDKit | |
| Boiling Point | 250 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=2C=CC=CC2NC1CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N2/c1-2-3-4-9-12-13-10-7-5-6-8-11(10)14-12/h5-8H,2-4,9H2,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=OYGJENONTDCXGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155-156 °C | CAS Common Chemistry |
| Name | 2-Pentyl-1H-benzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 3.295600000000001 | RDKit |
| 3.2956 | RDKit | |
| Molar Refractivity | 59.322700000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 188.131348512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 188.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16N2.
