1,2-bis(3-fluorophenyl)ethan-1-one

• ChemBase ID: 265501
• Molecular Formular: C14H10F2O
• Molecular Mass: 232.2254064
• Monoisotopic Mass: 232.06997138
• SMILES: C(=O)(c1cc(F)ccc1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC(=O)c1cccc(c1)F
• InChI: InChI=1S/C14H10F2O/c15-12-5-1-3-10(7-12)8-14(17)11-4-2-6-13(16)9-11/h1-7,9H,8H2
• InChIKey: IUXIYCGOSUZQPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(3-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1,2-bis(3-fluorophenyl)ethanone
• Synonyms: 1,2-bis(3-fluorophenyl)ethan-1-one

Database IDs

• MDL Number: MFCD12605191
• PubChem SID: 164321411
• PubChem CID: 21266311

CALCULATED PROPERTIES

• Acid pKa: 13.262612
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.650637
• LogD (pH = 7.4): 3.6506364
• Log P: 3.650637
• Molar Refractivity: 61.6155 cm^3
• Polarizability: 22.985853 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 3.711

Product Information

• Purity: 95%