[4-(1H-pyrazole-1-sulfonyl)phenyl]boronic acid

• ChemBase ID: 91364
• Molecular Formular: C9H9BN2O4S
• Molecular Mass: 252.05476
• Monoisotopic Mass: 252.03760818
• SMILES: n1cccn1S(=O)(=O)c1ccc(cc1)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)S(=O)(=O)n1cccn1)O
• InChI: InChI=1S/C9H9BN2O4S/c13-10(14)8-2-4-9(5-3-8)17(15,16)12-7-1-6-11-12/h1-7,13-14H
• InChIKey: JEIPACYLLOVWOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-pyrazole-1-sulfonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(pyrazole-1-sulfonyl)phenylboronic acid
• Synonyms: 4-(1H-Pyrazol-1-ylsulphonyl)benzeneboronic acid 98%; (4-((1H-Pyrazol-1-yl)sulfonyl)phenyl)boronic acid; 4-(1H-Pyrazol-1-ylsulfonyl)benzeneboronic acid; 4-(1H-吡唑-1-基磺酰基)苯硼酸

Database IDs

• CAS Number: 957061-02-8
• MDL Number: MFCD09027235
• PubChem SID: 162078063
• PubChem CID: 44119691

CALCULATED PROPERTIES

• Acid pKa: 8.431074
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2046893
• LogD (pH = 7.4): 1.1667403
• Log P: 1.2052
• Molar Refractivity: 57.3112 cm^3
• Polarizability: 24.131308 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-158°C

Safety Information

• Storage Warning: Irritant
• 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%