2-bromo-1-(4-hydroxy-3-methylphenyl)ethan-1-one

• ChemBase ID: 241325
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: c1(cc(c(cc1)O)C)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C9H9BrO2/c1-6-4-7(9(12)5-10)2-3-8(6)11/h2-4,11H,5H2,1H3
• InChIKey: UDORKTOXFJWYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-hydroxy-3-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-hydroxy-3-methylphenyl)ethanone
• Synonyms: 2-bromo-1-(4-hydroxy-3-methylphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD18391500
• PubChem SID: 164297235
• PubChem CID: 11218449

CALCULATED PROPERTIES

• Acid pKa: 8.107753
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.462525
• LogD (pH = 7.4): 2.3863928
• Log P: 2.4635885
• Molar Refractivity: 51.2196 cm^3
• Polarizability: 19.20067 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.157

Product Information

• Purity: 95%