{4-[(2,2-dimethylpropoxy)sulfonyl]phenyl}boronic acid

• ChemBase ID: 87622
• Molecular Formular: C11H17BO5S
• Molecular Mass: 272.12568
• Monoisotopic Mass: 272.08897504
• SMILES: OB(c1ccc(cc1)S(=O)(=O)OCC(C)(C)C)O
• Canonical SMILES: OB(c1ccc(cc1)S(=O)(=O)OCC(C)(C)C)O
• InChI: InChI=1S/C11H17BO5S/c1-11(2,3)8-17-18(15,16)10-6-4-9(5-7-10)12(13)14/h4-7,13-14H,8H2,1-3H3
• InChIKey: HDSWCPUGAFITCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2,2-dimethylpropoxy)sulfonyl]phenyl}boronic acid
• IUPAC Traditional name: 4-(2,2-dimethylpropoxysulfonyl)phenylboronic acid
• Synonyms: 4-(Neopentyloxysulphonyl)benzeneboronic acid; 4-[(2,2-Dimethylpropoxy)sulphonyl]benzeneboronic acid 98%; 4-(Neopentyloxysulfonyl)benzeneboronic acid; 4-(新戊基氧磺酰基)苯硼酸

Database IDs

• CAS Number: 957060-74-1
• MDL Number: MFCD09027229
• PubChem SID: 162074662
• PubChem CID: 44119175

CALCULATED PROPERTIES

• Acid pKa: 8.39143
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8883457
• LogD (pH = 7.4): 2.8469357
• Log P: 2.8889
• Molar Refractivity: 63.8506 cm^3
• Polarizability: 27.601536 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-179°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%