methyl 4-(4,4,4-trifluoro-3-oxobutanoyl)benzoate

• ChemBase ID: 172816
• Molecular Formular: C12H9F3O4
• Molecular Mass: 274.1926696
• Monoisotopic Mass: 274.04529343
• SMILES: c1cc(ccc1C(=O)CC(=O)C(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)CC(=O)C(F)(F)F
• InChI: InChI=1S/C12H9F3O4/c1-19-11(18)8-4-2-7(3-5-8)9(16)6-10(17)12(13,14)15/h2-5H,6H2,1H3
• InChIKey: USXKGQWTENBINT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4,4,4-trifluoro-3-oxobutanoyl)benzoate
• IUPAC Traditional name: methyl 4-(4,4,4-trifluoro-3-oxobutanoyl)benzoate
• Synonyms: 4-(4,4,4,-Trifluoro-1,3-dioxobutyl)benzoic Acid Methyl Ester; 1-(4-Methoxycarbonylphenyl)-4,4,4-trifluoro-1,3-butanedione; (4-Methoxycarbonylbenzoyl)trifluoroacetone

Database IDs

• CAS Number: 1076198-42-9
• PubChem SID: 164228726
• PubChem CID: 46782149

CALCULATED PROPERTIES

• Acid pKa: 7.347145
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8824253
• LogD (pH = 7.4): 2.5606127
• Log P: 2.888553
• Molar Refractivity: 59.3915 cm^3
• Polarizability: 21.79815 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellowish Brown Solid