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Molecule
3-(Trifluoromethyl)Benzophenone
CAS: 728-81-4 · C14H9F3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 728-81-4
- Molecular Formula
- C14H9F3O
- Molecular Mass
- 250.22 g/mol
Identifiers
CAS Registry Number
728-81-4
SMILES
O=C(c1ccccc1)c1cccc(C(F)(F)F)c1
InChI Key
IOXDAYKKVHAKSX-UHFFFAOYSA-N
InChI
InChI=1S/C14H9F3O/c15-14(16,17)12-8-4-7-11(9-12)13(18)10-5-2-1-3-6-10/h1-9H
Names and Synonyms
- 3-(Trifluoromethyl)Benzophenone Synonym
- Methanone, phenyl[3-(trifluoromethyl)phenyl]- Synonym
- Benzophenone, 3-(trifluoromethyl)- Synonym
- Phenyl[3-(trifluoromethyl)phenyl]methanone Synonym
- 3-(Trifluoromethyl)benzophenone Synonym
- m-(Trifluoromethyl)benzophenone Synonym
- Phenyl(3-(trifluoromethyl)phenyl)methanone 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 | |
| Boiling Point | 122 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC=CC(=C2)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C14H9F3O/c15-14(16,17)12-8-4-7-11(9-12)13(18)10-5-2-1-3-6-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=IOXDAYKKVHAKSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52.5 °C | CAS Common Chemistry |
| Name | 3-(Trifluoromethyl)benzophenone | 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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3
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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.
