(4-methanesulfinylphenyl)boronic acid

• ChemBase ID: 64710
• Molecular Formular: C7H9BO3S
• Molecular Mass: 184.02056
• Monoisotopic Mass: 184.03654555
• SMILES: B(c1ccc(S(=O)C)cc1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)S(=O)C)O
• InChI: InChI=1S/C7H9BO3S/c1-12(11)7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3
• InChIKey: YOTGALZTDVXUKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methanesulfinylphenyl)boronic acid
• IUPAC Traditional name: 4-methanesulfinylphenylboronic acid
• Synonyms: 4-(Methylsulphinyl)benzeneboronic acid; 4-(Methylsulfinylphenyl)boronic acid; 4-(METHANESULFINYL)BENZENEBORONIC ACID; 4-(Methanesulfinyl)benzeneboronic acid; 4-(Methylsulfinyl)phenylboronic acid; 4-(Methylsulfinyl)benzeneboronic acid; 4-甲烷磺酰苯硼酸

Database IDs

• CAS Number: 166386-48-7
• MDL Number: MFCD02093071
• PubChem SID: 162030449
• PubChem CID: 2773531

CALCULATED PROPERTIES

• Acid pKa: 8.616055
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.22016948
• LogD (pH = 7.4): 0.19499929
• Log P: 0.2205
• Molar Refractivity: 44.9651 cm^3
• Polarizability: 18.978434 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 170°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%