1-(2-fluoro-3-hydroxyphenyl)ethan-1-one

• ChemBase ID: 814213
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: C(=O)(C)c1c(c(ccc1)O)F
• Canonical SMILES: CC(=O)c1cccc(c1F)O
• InChI: InChI=1S/C8H7FO2/c1-5(10)6-3-2-4-7(11)8(6)9/h2-4,11H,1H3
• InChIKey: DHQLBLUQZYGIAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-3-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-fluoro-3-hydroxyphenyl)ethanone
• Synonyms: 1-(2-fluoro-3-hydroxyphenyl)ethanone

Database IDs

• CAS Number: 1191999-09-3

CALCULATED PROPERTIES

• Acid pKa: 7.9610214
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3685423
• LogD (pH = 7.4): 1.2655566
• Log P: 1.3700299
• Molar Refractivity: 38.6581 cm^3
• Polarizability: 14.38964 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%