2-bromo-1-(4-fluoro-2-hydroxyphenyl)ethan-1-one

• ChemBase ID: 99699
• Molecular Formular: C8H6BrFO2
• Molecular Mass: 233.0344432
• Monoisotopic Mass: 231.95351965
• SMILES: BrCC(=O)c1c(cc(cc1)F)O
• Canonical SMILES: BrCC(=O)c1ccc(cc1O)F
• InChI: InChI=1S/C8H6BrFO2/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3,11H,4H2
• InChIKey: QWYCXHKZADAVSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-fluoro-2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-fluoro-2-hydroxyphenyl)ethanone
• Synonyms: 4-Fluoro-2-hydroxyphenacyl bromide

Database IDs

• MDL Number: MFCD09763689
• PubChem SID: 162085956
• PubChem CID: 26986071

CALCULATED PROPERTIES

• Acid pKa: 9.087906
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7427578
• LogD (pH = 7.4): 2.7341218
• Log P: 2.7428691
• Molar Refractivity: 46.3948 cm^3
• Polarizability: 17.339628 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Corrosive/Lachrymatory/Keep Cold