(2-methanesulfonylphenyl)boronic acid

• ChemBase ID: 63762
• Molecular Formular: C7H9BO4S
• Molecular Mass: 200.01996
• Monoisotopic Mass: 200.03146017
• SMILES: c1c(c(ccc1)B(O)O)S(=O)(=O)C
• Canonical SMILES: OB(c1ccccc1S(=O)(=O)C)O
• InChI: InChI=1S/C7H9BO4S/c1-13(11,12)7-5-3-2-4-6(7)8(9)10/h2-5,9-10H,1H3
• InChIKey: MSQFFCRGQPVQRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methanesulfonylphenyl)boronic acid
• IUPAC Traditional name: 2-methanesulfonylphenylboronic acid
• Synonyms: 2-(Methylsulphonyl)benzeneboronic acid 98%; 2-(Methylsulfonyl)phenylboronic acid; 2-(Methanesulfonyl)phenylboronic acid; 2-(Methylsulfonyl)benzeneboronic acid; 2-(Methanesulfonyl)phenylboronic acid; 2-(甲基磺酰基)苯硼酸

Database IDs

• CAS Number: 330804-03-0
• MDL Number: MFCD02179472
• PubChem SID: 162029501
• PubChem CID: 2773539

CALCULATED PROPERTIES

• Acid pKa: 8.03988
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41035575
• LogD (pH = 7.4): 0.3223855
• Log P: 0.4116
• Molar Refractivity: 44.6071 cm^3
• Polarizability: 19.555798 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-84°C; 78-84°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• 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: 98%