(5-bromo-2-hydroxyphenyl)boronic acid

• ChemBase ID: 78465
• Molecular Formular: C6H6BBrO3
• Molecular Mass: 216.82504
• Monoisotopic Mass: 215.95933645
• SMILES: B(c1c(ccc(c1)Br)O)(O)O
• Canonical SMILES: Brc1ccc(c(c1)B(O)O)O
• InChI: InChI=1S/C6H6BBrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9-11H
• InChIKey: XSXTWLOHAGPBNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-2-hydroxyphenyl)boronic acid
• IUPAC Traditional name: 5-bromo-2-hydroxyphenylboronic acid
• Synonyms: (5-Bromo-2-hydroxyphenyl)boronic acid; 5-Bromo-2-hydroxyphenylboronic acid; 5-Bromo-2-hydroxybenzeneboronic acid; 5-BROMO-2-HYDROXYPHENYLBORONIC ACID; 2-Borono-4-bromophenol; 5-Bromo-2-hydroxybenzeneboronic acid 97%; 5-溴-2-羟基苯硼酸

Database IDs

• CAS Number: 89598-97-0
• MDL Number: MFCD00093408
• PubChem SID: 162043232
• PubChem CID: 44118764

CALCULATED PROPERTIES

• Acid pKa: 8.330966
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1465628
• LogD (pH = 7.4): 2.0992212
• Log P: 2.1472
• Molar Refractivity: 40.2072 cm^3
• Polarizability: 17.081577 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-200°C; 196-200°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%