1-(2,4-difluoro-6-hydroxyphenyl)ethan-1-one

• ChemBase ID: 234910
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: c1(c(cc(cc1O)F)F)C(=O)C
• Canonical SMILES: Fc1cc(O)c(c(c1)F)C(=O)C
• InChI: InChI=1S/C8H6F2O2/c1-4(11)8-6(10)2-5(9)3-7(8)12/h2-3,12H,1H3
• InChIKey: SEZJLXWFVFPASJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluoro-6-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-difluoro-6-hydroxyphenyl)ethanone
• Synonyms: 1-(2,4-difluoro-6-hydroxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD18910100
• PubChem SID: 164290820
• PubChem CID: 66574061

CALCULATED PROPERTIES

• Acid pKa: 8.365538
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1621456
• LogD (pH = 7.4): 2.118501
• Log P: 2.162732
• Molar Refractivity: 38.8745 cm^3
• Polarizability: 14.210309 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 1.921

Product Information

• Purity: 95%