[2-bromo-5-(hydroxymethyl)phenyl]boronic acid

• ChemBase ID: 298302
• Molecular Formular: C7H8BBrO3
• Molecular Mass: 230.85162
• Monoisotopic Mass: 229.97498652
• SMILES: B(c1cc(ccc1Br)CO)(O)O
• Canonical SMILES: OCc1ccc(c(c1)B(O)O)Br
• InChI: InChI=1S/C7H8BBrO3/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3,10-12H,4H2
• InChIKey: CSGKVAIKVLBPTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-bromo-5-(hydroxymethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-bromo-5-(hydroxymethyl)phenylboronic acid
• Synonyms: 2-Bromo-5-methoxyphenylboronic acid; 2-Bromo-5-methoxybenzeneboronic acid; 2-溴-5-甲氧基苯硼酸

Database IDs

• CAS Number: 89694-44-0
• MDL Number: MFCD06659859
• PubChem SID: 180683833
• PubChem CID: 57416975

CALCULATED PROPERTIES

• Acid pKa: 8.438631
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5958028
• LogD (pH = 7.4): 1.5584769
• Log P: 1.5963
• Molar Refractivity: 45.0422 cm^3
• Polarizability: 18.88863 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-216°C

Safety Information

• 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%