3,4-dibromo-5-(hydroxymethyl)benzene-1,2-diol

• ChemBase ID: 109363
• Molecular Formular: C7H6Br2O3
• Molecular Mass: 297.92874
• Monoisotopic Mass: 295.86836805
• SMILES: OCc1cc(O)c(O)c(Br)c1Br
• Canonical SMILES: OCc1cc(O)c(c(c1Br)Br)O
• InChI: InChI=1S/C7H6Br2O3/c8-5-3(2-10)1-4(11)7(12)6(5)9/h1,10-12H,2H2
• InChIKey: GKZCMEUEEFOXIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dibromo-5-(hydroxymethyl)benzene-1,2-diol
• IUPAC Traditional name: 3,4-dibromo-5-(hydroxymethyl)benzene-1,2-diol
• Synonyms: 2,3-DIBROMO-4,5-DIHYDROXYBENZYL ALCOHOL

Database IDs

• CAS Number: 4950-06-5
• PubChem SID: 162095033
• PubChem CID: 78659

CALCULATED PROPERTIES

• Acid pKa: 7.5203414
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1321783
• LogD (pH = 7.4): 1.8937913
• Log P: 2.1362708
• Molar Refractivity: 52.0813 cm^3
• Polarizability: 20.156431 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210784

MP Biomedicals Rare Chemical collection