4-(4-fluorophenyl)but-3-en-2-one

• ChemBase ID: 797812
• Molecular Formular: C10H9FO
• Molecular Mass: 164.1762632
• Monoisotopic Mass: 164.06374313
• SMILES: CC(=O)C=Cc1ccc(cc1)F
• Canonical SMILES: CC(=O)C=Cc1ccc(cc1)F
• InChI: InChI=1S/C10H9FO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h2-7H,1H3
• InChIKey: IXOKEPVAYTWJGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)but-3-en-2-one
• IUPAC Traditional name: 4-(4-fluorophenyl)but-3-en-2-one
• Synonyms: 4-(4-Fluoro-phenyl)-but-3-en-2-one

Database IDs

• CAS Number: 1611-38-7

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.6084137
• Log P: 2.6084137
• Molar Refractivity: 46.8274 cm^3
• Polarizability: 17.247364 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 19.683155
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6084137

PROPERTIES

Product Information

• Purity: 97%