1-(5-bromo-3-chloro-2-hydroxyphenyl)ethan-1-one

• ChemBase ID: 237659
• Molecular Formular: C8H6BrClO2
• Molecular Mass: 249.48904
• Monoisotopic Mass: 247.92396911
• SMILES: c1(c(c(cc(c1)Br)Cl)O)C(=O)C
• Canonical SMILES: Brc1cc(Cl)c(c(c1)C(=O)C)O
• InChI: InChI=1S/C8H6BrClO2/c1-4(11)6-2-5(9)3-7(10)8(6)12/h2-3,12H,1H3
• InChIKey: JPNKIDWQXJZFDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-3-chloro-2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-bromo-3-chloro-2-hydroxyphenyl)ethanone
• Synonyms: 1-(5-bromo-3-chloro-2-hydroxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD02660600
• PubChem SID: 164293569
• PubChem CID: 24211939

CALCULATED PROPERTIES

• Acid pKa: 8.229757
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2493238
• LogD (pH = 7.4): 3.1907406
• Log P: 3.2501254
• Molar Refractivity: 50.8693 cm^3
• Polarizability: 19.55659 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.331

Product Information

• Purity: 95%