1-(4-bromophenyl)-2,2-dihydroxyethan-1-one

• ChemBase ID: 289894
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: c1c(C(=O)C(O)O)ccc(c1)Br
• Canonical SMILES: OC(C(=O)c1ccc(cc1)Br)O
• InChI: InChI=1S/C8H7BrO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,8,11-12H
• InChIKey: ILCZYZUBDFQDDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-2,2-dihydroxyethan-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)-2,2-dihydroxyethanone
• Synonyms: 2-(4-Bromophenyl)-2-oxoacetaldehyde hydrate

Database IDs

• CAS Number: 859775-25-0
• MDL Number: MFCD09260478
• PubChem SID: 180675425
• PubChem CID: 289780

CALCULATED PROPERTIES

• Acid pKa: 10.544764
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1936543
• LogD (pH = 7.4): 1.1933475
• Log P: 1.1936582
• Molar Refractivity: 46.9842 cm^3
• Polarizability: 18.275667 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%