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

• ChemBase ID: 87724
• Molecular Formular: C10H10BNO4S
• Molecular Mass: 251.0667
• Monoisotopic Mass: 251.04235921
• SMILES: B(c1ccc(cc1)S(=O)(=O)n1cccc1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)S(=O)(=O)n1cccc1)O
• InChI: InChI=1S/C10H10BNO4S/c13-11(14)9-3-5-10(6-4-9)17(15,16)12-7-1-2-8-12/h1-8,13-14H
• InChIKey: ONVBIHCHPHSAMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-pyrrole-1-sulfonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(pyrrole-1-sulfonyl)phenylboronic acid
• Synonyms: 4-(1H-Pyrrol-1-ylsulphonyl)benzeneboronic acid 98%; 4-(1-Pyrrolylsulfonyl)benzeneboronic acid; 4-(1-吡咯基磺酰基)苯硼酸

Database IDs

• CAS Number: 913835-90-2
• MDL Number: MFCD08689522
• PubChem SID: 162074764
• PubChem CID: 44119363

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.8841171
• LogD (pH = 7.4): 1.8478214
• Log P: 1.8846
• Molar Refractivity: 58.3826 cm^3
• Polarizability: 24.988487 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.451331
• H Acceptors: 4
• H Donor: 2

PROPERTIES

Physical Property

• Melting Point: 220-222°C; 220-222°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%