4-bromobenzene-1,2-diol

• ChemBase ID: 294462
• Molecular Formular: C6H5BrO2
• Molecular Mass: 189.0067
• Monoisotopic Mass: 187.9472914
• SMILES: Oc1ccc(Br)cc1O
• Canonical SMILES: Brc1ccc(c(c1)O)O
• InChI: InChI=1S/C6H5BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
• InChIKey: AQVKHRQMAUJBBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromobenzene-1,2-diol
• IUPAC Traditional name: 4-bromocatechol
• Synonyms: 4-Bromobenzene-1,2-diol

Database IDs

• CAS Number: 17345-77-6
• MDL Number: MFCD00869769
• PubChem SID: 180679993
• PubChem CID: 28487

CALCULATED PROPERTIES

• Acid pKa: 8.765629
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1346338
• LogD (pH = 7.4): 2.1166725
• Log P: 2.134868
• Molar Refractivity: 37.6426 cm^3
• Polarizability: 14.487638 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%