4,4,4-trifluoro-1-phenylbutan-1-one

• ChemBase ID: 289064
• Molecular Formular: C10H9F3O
• Molecular Mass: 202.1730696
• Monoisotopic Mass: 202.06054957
• SMILES: O=C(c1ccccc1)CCC(F)(F)F
• Canonical SMILES: O=C(c1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C10H9F3O/c11-10(12,13)7-6-9(14)8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: IRWRIGHYGSXWOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-phenylbutan-1-one
• IUPAC Traditional name: 4,4,4-trifluoro-1-phenylbutan-1-one
• Synonyms: 4,4,4-Trifluoro-1-phenylbutan-1-one

Database IDs

• CAS Number: 713-02-0
• PubChem SID: 180674595
• PubChem CID: 13555616

CALCULATED PROPERTIES

• Acid pKa: 10.439629
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8661544
• LogD (pH = 7.4): 2.8657634
• Log P: 2.8661594
• Molar Refractivity: 46.472 cm^3
• Polarizability: 17.056248 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%