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

• ChemBase ID: 236979
• Molecular Formular: C10H9FO
• Molecular Mass: 164.1762632
• Monoisotopic Mass: 164.06374313
• SMILES: C(=C\C(=O)C)/c1c(F)cccc1
• Canonical SMILES: CC(=O)/C=C/c1ccccc1F
• InChI: InChI=1S/C10H9FO/c1-8(12)6-7-9-4-2-3-5-10(9)11/h2-7H,1H3
• InChIKey: ZUZCIZDIGXGYDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01221416
• PubChem SID: 164292889
• PubChem CID: 5463007

CALCULATED PROPERTIES

• Acid pKa: 19.663733
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6084137
• LogD (pH = 7.4): 2.6084137
• Log P: 2.6084137
• Molar Refractivity: 46.8274 cm^3
• Polarizability: 17.249718 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.288

Product Information

• Purity: 95%