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

• ChemBase ID: 298330
• Molecular Formular: C7H7BBrClO3
• Molecular Mass: 265.29668
• Monoisotopic Mass: 263.93601416
• SMILES: B(c1cc(c(cc1Cl)Br)CO)(O)O
• Canonical SMILES: OCc1cc(B(O)O)c(cc1Br)Cl
• InChI: InChI=1S/C7H7BBrClO3/c9-6-2-7(10)5(8(12)13)1-4(6)3-11/h1-2,11-13H,3H2
• InChIKey: MCRDAQPPTRUCCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-bromo-2-chloro-5-(hydroxymethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-bromo-2-chloro-5-(hydroxymethyl)phenylboronic acid
• Synonyms: 4-Bromo-2-chloro-5-methoxyphenylboronic acid; 2-Bromo-4-chloroanisole-5-boronic acid; 4-Bromo-2-chloro-5-methoxybenzeneboronic acid; 4-溴-2-氯-5-甲氧基苯硼酸

Database IDs

• CAS Number: 850567-94-1
• MDL Number: MFCD06659862
• PubChem SID: 180683861
• PubChem CID: 73995496

CALCULATED PROPERTIES

• Acid pKa: 8.346114
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.113685
• LogD (pH = 7.4): 2.0679572
• Log P: 2.1143
• Molar Refractivity: 49.847 cm^3
• Polarizability: 20.883692 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260-268°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%