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2-Pentyl-1H-Benzimidazole
CAS: 5851-46-7 | C12H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5851-46-7
Molecular Formula:
C12H16N2
Molecular Mass:
188.27 g/mol
Names and Synonyms:
2-Pentyl-1H-Benzimidazole
1H-Benzimidazole, 2-pentyl-
Benzimidazole, 2-pentyl-
2-Pentyl-1H-benzimidazole
2-Pentylbenzimidazole
2-Amylbenzimidazole
2-Pentyl-1H-benzo[d]imidazole
2-Pentyl-1H-1,3-benzodiazole
Identifiers:
SMILES:
CCCCCc1nc2ccccc2[nH]1
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)
Key Properties
Boiling Point
250 °C
CAS Common Chemistry
Melting Point
155-156 °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 | 188.27 g/mol | CAS Common Chemistry |
| 188.27400000000003 g/mol | RDKit | |
| 188.131348512 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 |
| Molar Refractivity | 59.322700000000026 | RDKit |
