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2-(Trifluoromethyl)-1H-Benzimidazole
CAS: 312-73-2 | C8H5F3N2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
312-73-2
Molecular Formula:
C8H5F3N2
Molecular Mass:
186.14 g/mol
Names and Synonyms:
2-(Trifluoromethyl)-1H-Benzimidazole
1H-Benzimidazole, 2-(trifluoromethyl)-
Benzimidazole, 2-(trifluoromethyl)-
2-(Trifluoromethyl)-1H-benzimidazole
2-(Trifluoromethyl)benzimidazole
NSC 512765
NSC 97013
2-(Trifluoromethyl)-1H-1,3-benzodiazole
2-(Trifluoromethyl)-1H-benzo[d]imidazole
2-Trifluoromethyl-1H-benzoimidazole
Identifiers:
SMILES:
FC(F)(F)c1nc2ccccc2[nH]1
InChI:
InChI=1S/C8H5F3N2/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H,(H,12,13)
Key Properties
Melting Point
209.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.14 g/mol | CAS Common Chemistry |
| 186.13600000000002 g/mol | RDKit | |
| 186.04048282 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=NC=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F3N2/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=MXFMPTXDHSDMTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 209.5 °C | CAS Common Chemistry |
| Name | 2-(Trifluoromethyl)-1H-benzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.5816999999999997 | RDKit |
| Molar Refractivity | 41.09570000000001 | RDKit |
