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Molecule
2-Fluorobenzotrifluoride
CAS: 392-85-8 · C7H4F4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 392-85-8
- Molecular Formula
- C7H4F4
- Molecular Mass
- 164.10 g/mol
Identifiers
CAS Registry Number
392-85-8
SMILES
Fc1ccccc1C(F)(F)F
InChI Key
BGVGHYOIWIALFF-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H
Names and Synonyms
- 2-Fluorobenzotrifluoride Synonym
- Benzene, 1-fluoro-2-(trifluoromethyl)- Synonym
- Toluene, o,α,α,α-tetrafluoro- Synonym
- 1-Fluoro-2-(trifluoromethyl)benzene Synonym
- o-Fluorobenzotrifluoride Synonym
- 2-Fluorobenzotrifluoride Synonym
- o,α,α,α-Tetrafluorotoluene Synonym
- 2-Trifluoromethylfluorobenzene Synonym
- o-Fluoro(trifluoromethyl)benzene Synonym
- NSC 10314 Synonym
- 2-Fluoro-1-trifluoromethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.10 g/mol | CAS Common Chemistry |
| 164.10099999999997 g/mol | RDKit | |
| 164.101 g/mol | RDKit | |
| Boiling Point | 114.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C=CC=CC1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=BGVGHYOIWIALFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Fluorobenzotrifluoride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.844500000000001 | RDKit |
| 2.8445 | RDKit | |
| 2.81 | chempirical lib | |
| Molar Refractivity | 31.401999999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 164.024913008 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 = 164.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4F4.
