1-(4-fluorophenyl)-3-phenylprop-2-en-1-one

• ChemBase ID: 97087
• Molecular Formular: C15H11FO
• Molecular Mass: 226.2456432
• Monoisotopic Mass: 226.07939319
• SMILES: O=C(c1ccc(cc1)F)/C=C/c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C15H11FO/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11H
• InChIKey: VKNQSJQWRINEFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-phenylprop-2-en-1-one; (2E)-1-(4-fluorophenyl)-3-phenylprop-2-en-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-phenylprop-2-en-1-one; (2E)-1-(4-fluorophenyl)-3-phenylprop-2-en-1-one
• Synonyms: 4'-Fluorochalcone; (E)-1-(4-Fluorophenyl)-3-phenylprop-2-en-1-one

Database IDs

• CAS Number: 399-10-0
• MDL Number: MFCD00017961
• PubChem SID: 162083711
• PubChem CID: 5702577

CALCULATED PROPERTIES

• Acid pKa: 16.959133
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.033027
• LogD (pH = 7.4): 4.033027
• Log P: 4.033027
• Molar Refractivity: 67.0934 cm^3
• Polarizability: 24.979809 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-80°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%

DETAILS

Apollo Scientific Ltd - PC3942

Intermediate for synthesis of fluorosubstituted flavones etc.