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2-Isopropylbenzimidazole
CAS: 5851-43-4 | C10H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5851-43-4
Molecular Formula:
C10H12N2
Molecular Mass:
160.22 g/mol
Names and Synonyms:
2-Isopropylbenzimidazole
1H-Benzimidazole, 2-(1-methylethyl)-
Benzimidazole, 2-isopropyl-
2-(1-Methylethyl)-1H-benzimidazole
2-Isopropylbenzimidazole
2-Isopropyl-1H-benzimidazole
2-Propan-2-yl-1H-benzimidazole
2-(Propan-2-yl)-1H-1,3-benzodiazole
Identifiers:
SMILES:
CC(C)c1nc2ccccc2[nH]1
InChI:
InChI=1S/C10H12N2/c1-7(2)10-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3,(H,11,12)
Key Properties
Boiling Point
180 °C
CAS Common Chemistry
Melting Point
223-225 °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 | 180 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=2C=CC=CC2NC1C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2/c1-7(2)10-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=RITUGMAIQCZEOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 223-225 °C | CAS Common Chemistry |
| Name | 2-Isopropylbenzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.6863 | RDKit |
| Molar Refractivity | 50.182700000000025 | RDKit |
