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Molecule
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
Identifiers
CAS Registry Number
312-73-2
SMILES
FC(F)(F)c1nc2ccccc2[nH]1
InChI Key
MXFMPTXDHSDMTI-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3N2/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H,(H,12,13)
Names and Synonyms
- 2-(Trifluoromethyl)-1H-Benzimidazole Synonym
- 1H-Benzimidazole, 2-(trifluoromethyl)- Synonym
- Benzimidazole, 2-(trifluoromethyl)- Synonym
- 2-(Trifluoromethyl)-1H-benzimidazole Synonym
- 2-(Trifluoromethyl)benzimidazole Synonym
- NSC 512765 Synonym
- NSC 97013 Synonym
- 2-(Trifluoromethyl)-1H-1,3-benzodiazole Synonym
- 2-(Trifluoromethyl)-1H-benzo[d]imidazole Synonym
- 2-Trifluoromethyl-1H-benzoimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.14 g/mol | CAS Common Chemistry |
| 186.13600000000002 g/mol | RDKit | |
| 186.136 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 |
| 2.5817 | RDKit | |
| Molar Refractivity | 41.09570000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 186.04048282 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 = 186.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5F3N2.
