(3-methanesulfonamidophenyl)boronic acid

• ChemBase ID: 63759
• Molecular Formular: C7H10BNO4S
• Molecular Mass: 215.0346
• Monoisotopic Mass: 215.04235921
• SMILES: c1c(cc(cc1)NS(=O)(=O)C)B(O)O
• Canonical SMILES: OB(c1cccc(c1)NS(=O)(=O)C)O
• InChI: InChI=1S/C7H10BNO4S/c1-14(12,13)9-7-4-2-3-6(5-7)8(10)11/h2-5,9-11H,1H3
• InChIKey: XUIQQIRLFMCWLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methanesulfonamidophenyl)boronic acid
• IUPAC Traditional name: 3-methanesulfonamidophenylboronic acid
• Synonyms: 3-(Methylsulphonylamino)benzeneboronic acid; 3-(Methylsulfonylamino)phenylboronic acid; 3-(Methanesulfonylamino)phenylboronic acid; 3-(Methylsulfonylamino)benzeneboronic acid; 3-(甲基磺酰胺基)苯硼酸

Database IDs

• CAS Number: 148355-75-3
• MDL Number: MFCD02179478
• PubChem SID: 162029498
• PubChem CID: 2773535

CALCULATED PROPERTIES

• Acid pKa: 8.62495
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.1459809
• LogD (pH = 7.4): 0.12163314
• Log P: 0.1463
• Molar Refractivity: 47.2867 cm^3
• Polarizability: 20.740696 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-96°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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%