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

• ChemBase ID: 53025
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: c1(cc(c(cc1)O)OC)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C9H9BrO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,11H,5H2,1H3
• InChIKey: SDTPFVAZAREICN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 69638-06-8
• MDL Number: MFCD09745901
• PubChem SID: 162057788
• PubChem CID: 13542258

CALCULATED PROPERTIES

• Acid pKa: 8.231224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7916962
• LogD (pH = 7.4): 1.7332234
• Log P: 1.7924958
• Molar Refractivity: 52.6416 cm^3
• Polarizability: 20.029799 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%