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Molecule
4′-Trifluoromethylbenzophenone
CAS: 728-86-9 · C14H9F3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 728-86-9
- Molecular Formula
- C14H9F3O
- Molecular Mass
- 250.22 g/mol
Identifiers
CAS Registry Number
728-86-9
SMILES
O=C(c1ccccc1)c1ccc(C(F)(F)F)cc1
InChI Key
OHTYZZYAMUVKQS-UHFFFAOYSA-N
InChI
InChI=1S/C14H9F3O/c15-14(16,17)12-8-6-11(7-9-12)13(18)10-4-2-1-3-5-10/h1-9H
Names and Synonyms
- 4′-Trifluoromethylbenzophenone Synonym
- Methanone, phenyl[4-(trifluoromethyl)phenyl]- Synonym
- Benzophenone, 4-(trifluoromethyl)- Synonym
- Phenyl[4-(trifluoromethyl)phenyl]methanone Synonym
- p-(Trifluoromethyl)benzophenone Synonym
- (4-Trifluoromethylphenyl) phenyl ketone Synonym
- 4-(Trifluoromethyl)benzophenone Synonym
- NSC 88328 Synonym
- 4′-Trifluoromethylbenzophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.22 g/mol | CAS Common Chemistry |
| 250.21899999999997 g/mol | RDKit | |
| 250.219 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C14H9F3O/c15-14(16,17)12-8-6-11(7-9-12)13(18)10-4-2-1-3-5-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=OHTYZZYAMUVKQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115 °C | CAS Common Chemistry |
| Name | 4′-Trifluoromethylbenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 3.9364000000000017 | RDKit |
| 3.9364 | RDKit | |
| Molar Refractivity | 61.318500000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 250.060549568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 250.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H9F3O.
