4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione

• ChemBase ID: 34969
• Molecular Formular: C11H9F3O2
• Molecular Mass: 230.1831696
• Monoisotopic Mass: 230.05546419
• SMILES: C(C(=O)CC(=O)c1ccc(cc1)C)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C)CC(=O)C(F)(F)F
• 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
• InChIKey: WRZMHTIRFOFFPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione
• IUPAC Traditional name: 4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione
• Synonyms: 4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione; 4,4,4-trifluoro-1-(p-tolyl)butane-1,3-dione; 4,4,4-Trifluoro-1-(p-tolyl)butane-1,3-dione; 4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione; 4,4,4-Trifluoro-1-(4-methylphenyl)-1,3-butanedione; 4,4,4-Trifluoro-1-p-tolyl-1,3-butanedione; 1,1,1-Trifluoro-4-(4-methylphenyl)-2,4-butanedione; 4-(4-Methylphenyl)-1,1,1-trifluorobutane-2,4-dione; 4-Methyl-1-(4,4,4-Trifluoro-3-oxobutanoyl)benzene; 1-(4-Methylphenyl)-4,4,4-trifluorobutane-1,3-dione; 4,4,4-三氟-1-(对甲苯基)丁烷-1,3-二酮

Database IDs

• CAS Number: 720-94-5
• MDL Number: MFCD00517909
• PubChem SID: 160998276
• PubChem CID: 550193

CALCULATED PROPERTIES

• Acid pKa: 7.8349004
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3964946
• LogD (pH = 7.4): 3.2627168
• Log P: 3.3984973
• Molar Refractivity: 52.4074 cm^3
• Polarizability: 18.977737 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow Solid
• Melting Point: 44-46°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - M320635

A Celecoxib (Celebrex) intermediate.

REFERENCES

• Kujubu, D., et al.: J. Biol. Chem., 266, 12866 (1991)
• Penning, T., et al.: J. Med. Chem., 40, 1347 (1991)
• Prasit, P., et al.: Bioorg. Med. Chem. Lett., 9, 1773 (1991)
• Sorbera, L., et al.: Drugs Future, 26, 346 (1991)