(2-{2-[(tert-butyldimethylsilyl)oxy]ethyl}phenyl)boronic acid

• ChemBase ID: 87662
• Molecular Formular: C14H25BO3Si
• Molecular Mass: 280.243
• Monoisotopic Mass: 280.16660159
• SMILES: B(c1c(cccc1)CCO[Si](C(C)(C)C)(C)C)(O)O
• Canonical SMILES: OB(c1ccccc1CCO[Si](C(C)(C)C)(C)C)O
• InChI: InChI=1S/C14H25BO3Si/c1-14(2,3)19(4,5)18-11-10-12-8-6-7-9-13(12)15(16)17/h6-9,16-17H,10-11H2,1-5H3
• InChIKey: IYNGSWXPLWIRBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{2-[(tert-butyldimethylsilyl)oxy]ethyl}phenyl)boronic acid
• IUPAC Traditional name: 2-{2-[(tert-butyldimethylsilyl)oxy]ethyl}phenylboronic acid
• Synonyms: 2-[2-(tert-Butyldimethylsilyloxy)ethyl]benzeneboronic acid 96%; 2-[2-(tert-Butyldimethylsilyloxy)ethyl]phenylboronic acid; 2-[2-(tert-Butyldimethylsiloxy)ethyl]benzeneboronic acid; 2-[2-(叔丁基二甲基硅氧烷)乙基]苯硼酸

Database IDs

• CAS Number: 913835-62-8
• MDL Number: MFCD08436049
• PubChem SID: 162074702
• PubChem CID: 44119349

CALCULATED PROPERTIES

• Acid pKa: 8.7756815
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.919471
• LogD (pH = 7.4): 3.9018848
• Log P: 3.9197
• Molar Refractivity: 72.0225 cm^3
• Polarizability: 31.81161 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94°C; 92-94°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: 96%