(2-methanesulfonamidophenyl)boronic acid

• ChemBase ID: 71331
• Molecular Formular: C7H10BNO4S
• Molecular Mass: 215.0346
• Monoisotopic Mass: 215.04235921
• SMILES: S(=O)(=O)(Nc1c(B(O)O)cccc1)C
• Canonical SMILES: OB(c1ccccc1NS(=O)(=O)C)O
• InChI: InChI=1S/C7H10BNO4S/c1-14(12,13)9-7-5-3-2-4-6(7)8(10)11/h2-5,9-11H,1H3
• InChIKey: RPRMOEFOTPSWBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methanesulfonamidophenyl)boronic acid
• IUPAC Traditional name: 2-methanesulfonamidophenylboronic acid
• Synonyms: 2-(Methylsulphonylamino)benzeneboronic acid; 2-Methanesulfonylaminophenylboronic acid; 2-(Methanesulfonylamino)phenylboronic acid; 2-(Methylsulfonylamino)benzeneboronic acid; (2-(Methylsulfonamido)phenyl)boronic acid; 2-(METHANESULFONYLAMINO)PHENYLBORONIC ACID; 2-(甲基磺酰胺基)苯硼酸

Database IDs

• CAS Number: 756520-78-2
• MDL Number: MFCD02179471
• PubChem SID: 162036921
• PubChem CID: 2773533

CALCULATED PROPERTIES

• Acid pKa: 8.000963
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.14500669
• LogD (pH = 7.4): 0.0488426
• Log P: 0.1463
• Molar Refractivity: 47.2867 cm^3
• Polarizability: 20.741909 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-120°C

Safety Information

• Storage Warning: IRRITANT; 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%; 95+%; 98%