1-(4-fluorophenyl)-3-hydroxypropan-2-one

• ChemBase ID: 235984
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: O=C(Cc1ccc(F)cc1)CO
• Canonical SMILES: OCC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C9H9FO2/c10-8-3-1-7(2-4-8)5-9(12)6-11/h1-4,11H,5-6H2
• InChIKey: AWJQXXIADJSVOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-hydroxypropan-2-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-hydroxypropan-2-one
• Synonyms: 1-(4-fluorophenyl)-3-hydroxypropan-2-one

Database IDs

• MDL Number: MFCD16165842
• PubChem SID: 164291894
• PubChem CID: 21858348

CALCULATED PROPERTIES

• Acid pKa: 13.599122
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2660735
• LogD (pH = 7.4): 1.2660732
• Log P: 1.2660735
• Molar Refractivity: 42.8353 cm^3
• Polarizability: 16.24382 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.018

Product Information

• Purity: 95%