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

• ChemBase ID: 797797
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: C(=O)(C)c1c(c(ccc1)F)O
• Canonical SMILES: CC(=O)c1cccc(c1O)F
• InChI: InChI=1S/C8H7FO2/c1-5(10)6-3-2-4-7(9)8(6)11/h2-4,11H,1H3
• InChIKey: WXTHZWWWCICGAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 699-92-3

CALCULATED PROPERTIES

• Acid pKa: 8.179189
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0191302
• LogD (pH = 7.4): 1.9538907
• Log P: 2.02003
• Molar Refractivity: 38.6581 cm^3
• Polarizability: 14.390014 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%