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

• ChemBase ID: 97088
• Molecular Formular: C15H10ClFO
• Molecular Mass: 260.6907032
• Monoisotopic Mass: 260.04042084
• SMILES: O=C(c1ccc(cc1)F)/C=C/c1ccccc1Cl
• Canonical SMILES: Fc1ccc(cc1)C(=O)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C15H10ClFO/c16-14-4-2-1-3-11(14)7-10-15(18)12-5-8-13(17)9-6-12/h1-10H
• InChIKey: VXYSLQXVRKLSBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 28081-11-0
• MDL Number: MFCD00018312
• PubChem SID: 162083712
• PubChem CID: 5383898

CALCULATED PROPERTIES

• Acid pKa: 16.405321
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.637072
• LogD (pH = 7.4): 4.637072
• Log P: 4.637072
• Molar Refractivity: 71.8982 cm^3
• Polarizability: 26.849993 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-90°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC3943

Intermediate for the synthesis offluorosubstituted flavones etc.