[4-(ethanesulfonyl)phenyl]boronic acid

• ChemBase ID: 64400
• Molecular Formular: C8H11BO4S
• Molecular Mass: 214.04654
• Monoisotopic Mass: 214.04711023
• SMILES: S(=O)(=O)(c1ccc(B(O)O)cc1)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C8H11BO4S/c1-2-14(12,13)8-5-3-7(4-6-8)9(10)11/h3-6,10-11H,2H2,1H3
• InChIKey: CVBNDDGEVPNUNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(ethanesulfonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(ethanesulfonyl)phenylboronic acid
• Synonyms: 4-(Ethylsulphonyl)benzeneboronic acid; 4-(Ethylsulfonyl)phenylboronic acid; 4-(Ethanesulfonyl)benzeneboronic acid; 4-(Ethylsulfonyl)phenylboronic acid; 4-(Ethylsulfonyl)benzeneboronic acid; 4-乙烷磺酰苯硼酸

Database IDs

• CAS Number: 352530-24-6
• MDL Number: MFCD02093076
• PubChem SID: 162030139
• PubChem CID: 2773420

CALCULATED PROPERTIES

• Acid pKa: 8.430598
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8779935
• LogD (pH = 7.4): 0.84000015
• Log P: 0.8785
• Molar Refractivity: 49.2727 cm^3
• Polarizability: 21.384357 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-130°C; 135-139°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: 98%; 98+%