4-(dihydroxyboranyl)benzene-1-sulfonic acid

• ChemBase ID: 87848
• Molecular Formular: C6H7BO5S
• Molecular Mass: 201.99278
• Monoisotopic Mass: 202.01072472
• SMILES: B(c1ccc(cc1)S(=O)(=O)O)(O)O
• Canonical SMILES: OB(c1ccc(cc1)S(=O)(=O)O)O
• InChI: InChI=1S/C6H7BO5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4,8-9H,(H,10,11,12)
• InChIKey: LCPDRGMZQSQOCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dihydroxyboranyl)benzene-1-sulfonic acid
• IUPAC Traditional name: 4-(dihydroxyboranyl)benzenesulfonic acid
• Synonyms: 4-Boronobenzenesulfonic acid; 4-Sulfobenzeneboronic acid; 4-(Hydroxysylphonyl)boronic acid; 4-Boronobenzenesulphonic acid 98%; 4-磺酸苯硼酸

Database IDs

• CAS Number: 913836-00-7
• MDL Number: MFCD09027231
• PubChem SID: 162074888
• PubChem CID: 20207836

CALCULATED PROPERTIES

• Acid pKa: -2.6717312
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8225123
• LogD (pH = 7.4): -1.8463699
• Log P: 0.4416
• Molar Refractivity: 41.226 cm^3
• Polarizability: 18.232225 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; >300°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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: 98%