1-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 97089
• Molecular Formular: C16H13FO2
• Molecular Mass: 256.2716232
• Monoisotopic Mass: 256.08995788
• SMILES: O(c1ccc(cc1)/C=C/C(=O)c1ccc(cc1)F)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H13FO2/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-11H,1H3
• InChIKey: AOINTYAZKYYNGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
• Synonyms: 4-Methoxy-4'-fluorochalcone 98%

Database IDs

• CAS Number: 2965-64-2
• MDL Number: MFCD00017964
• PubChem SID: 162083713
• PubChem CID: 5377456

CALCULATED PROPERTIES

• Acid pKa: 17.13107
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.875356
• LogD (pH = 7.4): 3.875356
• Log P: 3.875356
• Molar Refractivity: 73.5566 cm^3
• Polarizability: 27.493277 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-108°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC3944

Intermediate for the synthesis offluorosubstituted flavones etc.