1-[4-(2-fluorophenyl)phenyl]propan-1-one

• ChemBase ID: 93368
• Molecular Formular: C15H13FO
• Molecular Mass: 228.2615232
• Monoisotopic Mass: 228.09504326
• SMILES: Fc1c(cccc1)c1ccc(cc1)C(=O)CC
• Canonical SMILES: CCC(=O)c1ccc(cc1)c1ccccc1F
• InChI: InChI=1S/C15H13FO/c1-2-15(17)12-9-7-11(8-10-12)13-5-3-4-6-14(13)16/h3-10H,2H2,1H3
• InChIKey: ZXIQZWXVSBJPTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-fluorophenyl)phenyl]propan-1-one
• IUPAC Traditional name: 1-[4-(2-fluorophenyl)phenyl]propan-1-one
• Synonyms: 2-Fluoro-4'-propanoylbiphenyl; 4'-(2-Fluorophenyl)propiophenone 97%; 1-(2'-Fluoro-[1,1'-biphenyl]-4-yl)propan-1-one; 1-(2'-fluoro[1,1'-biphenyl]-4-yl)propan-1-one

Database IDs

• CAS Number: 37989-92-7
• MDL Number: MFCD00236612
• PubChem SID: 162080053
• PubChem CID: 2737490

CALCULATED PROPERTIES

• Acid pKa: 16.603758
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0213566
• LogD (pH = 7.4): 4.0213566
• Log P: 4.0213566
• Molar Refractivity: 66.4403 cm^3
• Polarizability: 26.5285 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-77°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%; 98%