1-(4-fluorophenyl)-2,2-dihydroxyethan-1-one

• ChemBase ID: 242134
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: C(=O)(C(O)O)c1ccc(cc1)F
• Canonical SMILES: OC(C(=O)c1ccc(cc1)F)O
• InChI: InChI=1S/C8H7FO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,8,11-12H
• InChIKey: VFIKEUWNHSLFPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2,2-dihydroxyethan-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-2,2-dihydroxyethanone
• Synonyms: 1-(4-fluorophenyl)-2,2-dihydroxyethan-1-one

Database IDs

• MDL Number: MFCD19982290
• PubChem SID: 164298044
• PubChem CID: 11275253

CALCULATED PROPERTIES

• Acid pKa: 10.55652
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5676037
• LogD (pH = 7.4): 0.5673051
• Log P: 0.5676075
• Molar Refractivity: 39.5778 cm^3
• Polarizability: 15.088697 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.13

Product Information

• Purity: 95%