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Molecule
[3,5-Bis(Trifluoromethyl)Phenyl]Phenylmethanone
CAS: 21221-93-2 · C15H8F6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21221-93-2
- Molecular Formula
- C15H8F6O
- Molecular Mass
- 318.22 g/mol
Identifiers
CAS Registry Number
21221-93-2
SMILES
O=C(c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI Key
QETSMUIBVUASOJ-UHFFFAOYSA-N
InChI
InChI=1S/C15H8F6O/c16-14(17,18)11-6-10(7-12(8-11)15(19,20)21)13(22)9-4-2-1-3-5-9/h1-8H
Names and Synonyms
- [3,5-Bis(Trifluoromethyl)Phenyl]Phenylmethanone Synonym
- Methanone, [3,5-bis(trifluoromethyl)phenyl]phenyl- Synonym
- Benzophenone, 3,5-bis(trifluoromethyl)- Synonym
- [3,5-Bis(trifluoromethyl)phenyl]phenylmethanone Synonym
- [3,5-Bis(trifluoromethyl)phenyl](phenyl)methanone Synonym
- 3,5-Bis(trifluoromethyl)benzophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.22 g/mol | CAS Common Chemistry |
| 318.21599999999995 g/mol | RDKit | |
| 318.216 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C=2C=C(C=C(C2)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C15H8F6O/c16-14(17,18)11-6-10(7-12(8-11)15(19,20)21)13(22)9-4-2-1-3-5-9/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=QETSMUIBVUASOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109.0-110.8 °C | CAS Common Chemistry |
| Name | [3,5-Bis(trifluoromethyl)phenyl]phenylmethanone | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 | 4.955200000000001 | RDKit |
| 4.9552 | RDKit | |
| 4.61 | chempirical lib | |
| Molar Refractivity | 66.3205 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 318.047934196 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
180
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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.
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MW = 318.22 g/mol. Edit any field — others recompute live.
