Back to Search
Molecule
1-(4-Methylphenyl)-4,4,4-Trifluorobutane-1,3-Dione
CAS: 720-94-5 · C11H9F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 720-94-5
- Molecular Formula
- C11H9F3O2
- Molecular Mass
- 230.18 g/mol
Identifiers
CAS Registry Number
720-94-5
SMILES
Cc1ccc(C(=O)CC(=O)C(F)(F)F)cc1
InChI Key
WRZMHTIRFOFFPY-UHFFFAOYSA-N
InChI
InChI=1S/C11H9F3O2/c1-7-2-4-8(5-3-7)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3
Names and Synonyms
- 1-(4-Methylphenyl)-4,4,4-Trifluorobutane-1,3-Dione Synonym
- 1,3-Butanedione, 4,4,4-trifluoro-1-(4-methylphenyl)- Synonym
- 1,3-Butanedione, 4,4,4-trifluoro-1-p-tolyl- Synonym
- 4,4,4-Trifluoro-1-(4-methylphenyl)-1,3-butanedione Synonym
- 1,1,1-Trifluoro-4-(4-methylphenyl)-2,4-butanedione Synonym
- 4-(4-Methylphenyl)-1,1,1-trifluorobutane-2,4-dione Synonym
- (4-Methylbenzoyl)trifluoroacetone Synonym
- 1-(4-Methylphenyl)-4,4,4-trifluorobutane-1,3-dione Synonym
- 4-Methyl-1-(4,4,4-trifluoro-3-oxobutanoyl)benzene Synonym
- 4,4,4-Trifluoro-1-(p-tolyl)butane-1,3-dione Synonym
- 4,4,4-Trifluoro-1-(p-tolyl)butan-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.18 g/mol | CAS Common Chemistry |
| 230.18499999999997 g/mol | RDKit | |
| 230.185 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)C)CC(=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C11H9F3O2/c1-7-2-4-8(5-3-7)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WRZMHTIRFOFFPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44-45 °C | CAS Common Chemistry |
| Name | 1-(4-Methylphenyl)-4,4,4-trifluorobutane-1,3-dione | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 2.6992200000000004 | RDKit |
| 2.6992 | RDKit | |
| 2.9 | chempirical lib | |
| Molar Refractivity | 51.18850000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 230.055464188 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 230.18 g/mol. Edit any field — others recompute live.
