1-(3-fluoro-4-hydroxyphenyl)propan-1-one

• ChemBase ID: 239344
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: c1(cc(c(cc1)O)F)C(=O)CC
• Canonical SMILES: CCC(=O)c1ccc(c(c1)F)O
• InChI: InChI=1S/C9H9FO2/c1-2-8(11)6-3-4-9(12)7(10)5-6/h3-5,12H,2H2,1H3
• InChIKey: UGXSNVUGHQPWAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoro-4-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(3-fluoro-4-hydroxyphenyl)propan-1-one
• Synonyms: 1-(3-fluoro-4-hydroxyphenyl)propan-1-one

Database IDs

• MDL Number: MFCD18396910
• PubChem SID: 164295254
• PubChem CID: 13322441

CALCULATED PROPERTIES

• Acid pKa: 6.761324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0476022
• LogD (pH = 7.4): 1.3577555
• Log P: 2.0705657
• Molar Refractivity: 43.285 cm^3
• Polarizability: 16.211369 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.053

Product Information

• Purity: 95%