1-(5-bromo-4-fluoro-2-hydroxyphenyl)ethan-1-one

• ChemBase ID: 241775
• Molecular Formular: C8H6BrFO2
• Molecular Mass: 233.0344432
• Monoisotopic Mass: 231.95351965
• SMILES: c1(c(cc(c(c1)Br)F)O)C(=O)C
• Canonical SMILES: CC(=O)c1cc(Br)c(cc1O)F
• InChI: InChI=1S/C8H6BrFO2/c1-4(11)5-2-6(9)7(10)3-8(5)12/h2-3,12H,1H3
• InChIKey: LXEWOXSXBATWKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-4-fluoro-2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-bromo-4-fluoro-2-hydroxyphenyl)ethanone
• Synonyms: 1-(5-bromo-4-fluoro-2-hydroxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD09743924
• PubChem SID: 164297685
• PubChem CID: 58424368

CALCULATED PROPERTIES

• Acid pKa: 8.709139
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7885165
• LogD (pH = 7.4): 2.768152
• Log P: 2.7887826
• Molar Refractivity: 46.2809 cm^3
• Polarizability: 17.428627 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 3.091

Product Information

• Purity: 95%