2-bromo-1-(3,5-dihydroxyphenyl)ethan-1-one

• ChemBase ID: 162849
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: c1c(cc(cc1C(=O)CBr)O)O
• Canonical SMILES: BrCC(=O)c1cc(O)cc(c1)O
• InChI: InChI=1S/C8H7BrO3/c9-4-8(12)5-1-6(10)3-7(11)2-5/h1-3,10-11H,4H2
• InChIKey: WUXKAYZEXYAYIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3,5-dihydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3,5-dihydroxyphenyl)ethanone
• Synonyms: 2-Bromo-1-(3,5-dihydroxyphenyl)ethanone; 2-Bromo-1-(3,5-dihydroxyphenyl)ethanone

Database IDs

• CAS Number: 62932-92-7
• PubChem SID: 162256984
• PubChem CID: 2756928

CALCULATED PROPERTIES

• Acid pKa: 8.62658
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6462796
• LogD (pH = 7.4): 1.6216857
• Log P: 1.6466018
• Molar Refractivity: 48.1593 cm^3
• Polarizability: 18.167381 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Brown Solid

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 98%