(2-methanesulfinylphenyl)boronic acid

• ChemBase ID: 34765
• Molecular Formular: C7H9BO3S
• Molecular Mass: 184.02056
• Monoisotopic Mass: 184.03654555
• SMILES: c1(c(S(=O)C)cccc1)B(O)O
• Canonical SMILES: CS(=O)c1ccccc1B(O)O
• InChI: InChI=1S/C7H9BO3S/c1-12(11)7-5-3-2-4-6(7)8(9)10/h2-5,9-10H,1H3
• InChIKey: PHORKVSBWZGTEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methanesulfinylphenyl)boronic acid
• IUPAC Traditional name: 2-methanesulfinylphenylboronic acid
• Synonyms: (2-Methylsulfinylphenyl)boronic acid; 1-Borono-2-(methylsulphinyl)benzene; 2-(Methylsulphinyl)benzeneboronic acid; 2-(METHYLSULFINYL)PHENYLBORONIC ACID; 2-(Methanesulfinyl)phenylboronic acid, 97%; 2-(Methylsulfinyl)benzeneboronic acid; 2-(甲基亚磺酰基)苯硼酸

Database IDs

• CAS Number: 850567-97-4
• MDL Number: MFCD03095261
• PubChem SID: 160998072
• PubChem CID: 2773529

CALCULATED PROPERTIES

• Acid pKa: 8.390096
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21994404
• LogD (pH = 7.4): 0.17841186
• Log P: 0.2205
• Molar Refractivity: 44.9651 cm^3
• Polarizability: 18.979698 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-122°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• 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: 97%; 98%