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4,4,4-Trifluoro-1-Phenyl-1,3-Butanedione
CAS: 326-06-7 | C10H7F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
326-06-7
Molecular Formula:
C10H7F3O2
Molecular Mass:
216.16 g/mol
Names and Synonyms:
4,4,4-Trifluoro-1-Phenyl-1,3-Butanedione
1,3-Butanedione, 4,4,4-trifluoro-1-phenyl-
4,4,4-Trifluoro-1-phenyl-1,3-butanedione
3-Benzoyl-1,1,1-trifluoroacetone
1-Phenyl-4,4,4-trifluoro-1,3-butanedione
Benzoyl(trifluoroacetyl)methane
ω-(Trifluoroacetyl)acetophenone
1,1,1-Trifluoro-4-phenyl-2,4-butanedione
1-Phenyl-3-(trifluoromethyl)propane-1,3-dione
1-Benzoyl-3,3,3-trifluoro-2-propanone
4-Phenyl-1,1,1-trifluorobutane-2,4-dione
1-Benzoyl-3,3,3-trifluoroacetone
Benzoyl-1,1,1-trifluoroacetone
NSC 405720
NSC 42628
1,1,1-Trifluoro-3-phenylpropane-1,3-dione
4,4,4-Trifluoro-1-phenylbutan-1,3-dione
BTA
Identifiers:
SMILES:
O=C(CC(=O)C(F)(F)F)c1ccccc1
InChI:
InChI=1S/C10H7F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-5H,6H2
Key Properties
Boiling Point
224 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
39-40.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.16 g/mol | CAS Common Chemistry |
| 216.15800000000002 g/mol | RDKit | |
| 216.039814124 g/mol | RDKit | |
| Boiling Point | 224 °C @ Press: 760 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 46.45150000000002 | RDKit |
