[3-(3-bromobenzenesulfonamido)phenyl]boronic acid

• ChemBase ID: 87666
• Molecular Formular: C12H11BBrNO4S
• Molecular Mass: 356.00004
• Monoisotopic Mass: 354.96852124
• SMILES: B(c1cc(ccc1)NS(=O)(=O)c1cccc(c1)Br)(O)O
• Canonical SMILES: Brc1cccc(c1)S(=O)(=O)Nc1cccc(c1)B(O)O
• InChI: InChI=1S/C12H11BBrNO4S/c14-10-4-2-6-12(8-10)20(18,19)15-11-5-1-3-9(7-11)13(16)17/h1-8,15-17H
• InChIKey: AJQSIDSDMAZIHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-bromobenzenesulfonamido)phenyl]boronic acid
• IUPAC Traditional name: 3-(3-bromobenzenesulfonamido)phenylboronic acid
• Synonyms: 3-(3-Bromophenylsulphonamido)benzeneboronic acid 95%; 3-(3-Bromophenylsulfonamido)phenylboronic acid; 3-Boronophenyl 3-bromobenzenesulfonamide; 3-(3-Bromophenylsulfonamido)benzeneboronic acid; 3-(3-溴苯基磺酰胺基)苯硼酸

Database IDs

• CAS Number: 913835-31-1
• MDL Number: MFCD08436047
• PubChem SID: 162074706
• PubChem CID: 44119352

CALCULATED PROPERTIES

• Acid pKa: 7.6573877
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.9901867
• LogD (pH = 7.4): 2.8099504
• Log P: 2.993
• Molar Refractivity: 75.0585 cm^3
• Polarizability: 31.259457 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-100°C; 97-100°C

Safety Information

• Storage Warning: Irritant
• 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: 95%