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

• ChemBase ID: 33795
• Molecular Formular: C11H9F3O3
• Molecular Mass: 246.1825696
• Monoisotopic Mass: 246.05037881
• SMILES: C(C(=O)CC(=O)c1cc(OC)ccc1)(F)(F)F
• Canonical SMILES: COc1cccc(c1)C(=O)CC(=O)C(F)(F)F
• InChI: InChI=1S/C11H9F3O3/c1-17-8-4-2-3-7(5-8)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3
• InChIKey: DIZYLXQPKFYSGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-(3-methoxyphenyl)butane-1,3-dione
• IUPAC Traditional name: 4,4,4-trifluoro-1-(3-methoxyphenyl)butane-1,3-dione
• Synonyms: 4,4,4-Trifluoro-1-(3-methoxyphenyl)butane-1,3-dione

Database IDs

• CAS Number: 57965-21-6
• MDL Number: MFCD03419769
• PubChem SID: 160997102
• PubChem CID: 3343838

CALCULATED PROPERTIES

• Acid pKa: 7.5353746
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7234225
• LogD (pH = 7.4): 2.4890165
• Log P: 2.7274046
• Molar Refractivity: 53.8294 cm^3
• Polarizability: 19.816555 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false