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Molecule
1,1,1-Trifluoro-3-Phenyl-2-Propanone
CAS: 350-92-5 · C9H7F3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 350-92-5
- Molecular Formula
- C9H7F3O
- Molecular Mass
- 188.15 g/mol
Identifiers
CAS Registry Number
350-92-5
SMILES
O=C(Cc1ccccc1)C(F)(F)F
InChI Key
IAJKTOIWQHTZOS-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F3O/c10-9(11,12)8(13)6-7-4-2-1-3-5-7/h1-5H,6H2
Names and Synonyms
- 1,1,1-Trifluoro-3-Phenyl-2-Propanone Synonym
- 2-Propanone, 1,1,1-trifluoro-3-phenyl- Synonym
- 1,1,1-Trifluoro-3-phenyl-2-propanone Synonym
- Trifluoromethyl benzyl ketone Synonym
- Benzyl trifluoromethyl ketone Synonym
- 1,1,1-Trifluoro-3-phenylpropan-2-one Synonym
- 3-Phenyl-1,1,1-trifluoro-2-propanone Synonym
- NSC 10062 Synonym
- 1-Phenyl-3,3,3-Trifluoro-2-propanone Synonym
- 1,1,1-Trifluoro-3-phenylacetone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.15 g/mol | CAS Common Chemistry |
| 188.14799999999994 g/mol | RDKit | |
| 188.148 g/mol | RDKit | |
| Canonical SMILES | O=C(CC=1C=CC=CC1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H7F3O/c10-9(11,12)8(13)6-7-4-2-1-3-5-7/h1-5H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IAJKTOIWQHTZOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1-Trifluoro-3-phenyl-2-propanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.3605 | RDKit |
| Molar Refractivity | 41.20800000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 188.044899504 g/mol | RDKit |
| Boiling Point | 163.0-163.5 °C @ 741 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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MW = 188.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7F3O.
