(3-methanesulfonylphenyl)boronic acid

• ChemBase ID: 12415
• Molecular Formular: C7H9BO4S
• Molecular Mass: 200.01996
• Monoisotopic Mass: 200.03146017
• SMILES: c1(cc(ccc1)S(=O)(=O)C)B(O)O
• Canonical SMILES: OB(c1cccc(c1)S(=O)(=O)C)O
• InChI: InChI=1S/C7H9BO4S/c1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-5,9-10H,1H3
• InChIKey: HZFFUMBZBGETES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methanesulfonylphenyl)boronic acid
• IUPAC Traditional name: 3-methanesulfonylphenylboronic acid
• Synonyms: 3-(Methanesulfonyl)phenylboronic acid; 3-Boronophenyl methyl sulphone; 3-(Methylsulphonyl)benzeneboronic acid; 3-(Methanesulfonyl)phenylboronic acid; 3-(Methylsulfonyl)benzeneboronic acid; 3-(Methylsulfonyl)phenylboronic acid; 3-(甲基磺酰基)苯硼酸

Database IDs

• CAS Number: 373384-18-0
• MDL Number: MFCD03092935
• PubChem SID: 160975722
• PubChem CID: 2773542

CALCULATED PROPERTIES

• Acid pKa: 8.525919
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41119328
• LogD (pH = 7.4): 0.380424
• Log P: 0.4116
• Molar Refractivity: 44.6071 cm^3
• Polarizability: 19.552898 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-110°C; 102-110°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 96%; 98%