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

• ChemBase ID: 242140
• Molecular Formular: C10H9FO
• Molecular Mass: 164.1762632
• Monoisotopic Mass: 164.06374313
• SMILES: c1(C(=O)CC=C)c(F)cccc1
• Canonical SMILES: C=CCC(=O)c1ccccc1F
• InChI: InChI=1S/C10H9FO/c1-2-5-10(12)8-6-3-4-7-9(8)11/h2-4,6-7H,1,5H2
• InChIKey: WFFNCDJZZOPHQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17288640
• PubChem SID: 164298050
• PubChem CID: 63085219

CALCULATED PROPERTIES

• Acid pKa: 17.174212
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5147119
• LogD (pH = 7.4): 2.5147119
• Log P: 2.5147119
• Molar Refractivity: 45.9492 cm^3
• Polarizability: 17.157778 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.124

Product Information

• Purity: 95%