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Molecule
[2-Fluoro-4-(Trifluoromethyl)Phenyl]Phenylmethanone
CAS: 207974-08-1 · C14H8F4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 207974-08-1
- Molecular Formula
- C14H8F4O
- Molecular Mass
- 268.21 g/mol
Identifiers
CAS Registry Number
207974-08-1
SMILES
O=C(c1ccccc1)c1ccc(C(F)(F)F)cc1F
InChI Key
VXVJVWCUWZLUIJ-UHFFFAOYSA-N
InChI
InChI=1S/C14H8F4O/c15-12-8-10(14(16,17)18)6-7-11(12)13(19)9-4-2-1-3-5-9/h1-8H
Names and Synonyms
- [2-Fluoro-4-(Trifluoromethyl)Phenyl]Phenylmethanone Synonym
- Methanone, [2-fluoro-4-(trifluoromethyl)phenyl]phenyl- Synonym
- [2-Fluoro-4-(trifluoromethyl)phenyl]phenylmethanone Synonym
- 2-Fluoro-4-(trifluoromethyl)benzophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.21 g/mol | CAS Common Chemistry |
| 268.20899999999995 g/mol | RDKit | |
| 268.209 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC=C(C=C2F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C14H8F4O/c15-12-8-10(14(16,17)18)6-7-11(12)13(19)9-4-2-1-3-5-9/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=VXVJVWCUWZLUIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [2-Fluoro-4-(trifluoromethyl)phenyl]phenylmethanone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.075500000000002 | RDKit |
| 4.0755 | RDKit | |
| Molar Refractivity | 61.276500000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 268.051127756 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 = 268.21 g/mol. Edit any field — others recompute live.
