1-(2-fluorophenyl)but-3-en-2-one

• ChemBase ID: 245539
• Molecular Formular: C10H9FO
• Molecular Mass: 164.1762632
• Monoisotopic Mass: 164.06374313
• SMILES: c1(CC(=O)C=C)c(F)cccc1
• Canonical SMILES: C=CC(=O)Cc1ccccc1F
• InChI: InChI=1S/C10H9FO/c1-2-9(12)7-8-5-3-4-6-10(8)11/h2-6H,1,7H2
• InChIKey: UYPJAYLULPGRFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)but-3-en-2-one
• IUPAC Traditional name: 1-(2-fluorophenyl)but-3-en-2-one
• Synonyms: 1-(2-fluorophenyl)but-3-en-2-one

Database IDs

• MDL Number: MFCD02259834
• PubChem SID: 164301449
• PubChem CID: 53406160

CALCULATED PROPERTIES

• Acid pKa: 14.262978
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8396146
• LogD (pH = 7.4): 2.8396146
• Log P: 2.8396146
• Molar Refractivity: 45.7808 cm^3
• Polarizability: 17.174614 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.188

Product Information

• Purity: 95%