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Molecule
4,4,4-Trifluoro-1-Phenyl-1,3-Butanedione
CAS: 326-06-7 · C10H7F3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 326-06-7
- Molecular Formula
- C10H7F3O2
- Molecular Mass
- 216.16 g/mol
Identifiers
CAS Registry Number
326-06-7
SMILES
O=C(CC(=O)C(F)(F)F)c1ccccc1
InChI Key
VVXLFFIFNVKFBD-UHFFFAOYSA-N
InChI
InChI=1S/C10H7F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-5H,6H2
Names and Synonyms
- 4,4,4-Trifluoro-1-Phenyl-1,3-Butanedione Systematic Name
- 1,3-Butanedione, 4,4,4-trifluoro-1-phenyl- Synonym
- 4,4,4-Trifluoro-1-phenyl-1,3-butanedione Synonym
- 3-Benzoyl-1,1,1-trifluoroacetone Synonym
- 1-Phenyl-4,4,4-trifluoro-1,3-butanedione Synonym
- Benzoyl(trifluoroacetyl)methane Synonym
- ω-(Trifluoroacetyl)acetophenone Synonym
- 1,1,1-Trifluoro-4-phenyl-2,4-butanedione Synonym
- 1-Phenyl-3-(trifluoromethyl)propane-1,3-dione Synonym
- 1-Benzoyl-3,3,3-trifluoro-2-propanone Synonym
- 4-Phenyl-1,1,1-trifluorobutane-2,4-dione Synonym
- 1-Benzoyl-3,3,3-trifluoroacetone Synonym
- Benzoyl-1,1,1-trifluoroacetone Synonym
- NSC 405720 Synonym
- NSC 42628 Synonym
- 1,1,1-Trifluoro-3-phenylpropane-1,3-dione Synonym
- 4,4,4-Trifluoro-1-phenylbutan-1,3-dione Synonym
- BTA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.16 g/mol | CAS Common Chemistry |
| 216.15800000000002 g/mol | RDKit | |
| 216.158 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)CC(=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H7F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-5H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VVXLFFIFNVKFBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39-40.5 °C | CAS Common Chemistry |
| Name | 4,4,4-Trifluoro-1-phenyl-1,3-butanedione | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.3908000000000005 | RDKit |
| 2.3908 | RDKit | |
| 2.51 | chempirical lib | |
| Molar Refractivity | 46.45150000000002 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 1 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 216.039814124 g/mol | RDKit |
| Boiling Point | 224 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 216.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H7F3O2.
