{4-[(tert-butyldimethylsilyl)oxy]-3-methoxyphenyl}boronic acid

• ChemBase ID: 87764
• Molecular Formular: C13H23BO4Si
• Molecular Mass: 282.21582
• Monoisotopic Mass: 282.14586615
• SMILES: B(c1cc(c(cc1)O[Si](C)(C)C(C)(C)C)OC)(O)O
• Canonical SMILES: COc1cc(ccc1O[Si](C(C)(C)C)(C)C)B(O)O
• InChI: InChI=1S/C13H23BO4Si/c1-13(2,3)19(5,6)18-11-8-7-10(14(15)16)9-12(11)17-4/h7-9,15-16H,1-6H3
• InChIKey: OQOAUYLMODKGHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(tert-butyldimethylsilyl)oxy]-3-methoxyphenyl}boronic acid
• IUPAC Traditional name: 4-[(tert-butyldimethylsilyl)oxy]-3-methoxyphenylboronic acid
• Synonyms: 4-tert-Butyldimethylsilyloxy-3-methoxyphenylboronic acid; 4-tert-Butyldimethylsiloxy-3-methoxybenzeneboronic acid; 4-(tert-Butyldimethylsilyloxy)-3-methoxybenzeneboronic acid 98%; 4-叔丁基二甲基硅氧基-3-甲氧基苯硼酸

Database IDs

• CAS Number: 957060-93-4
• MDL Number: MFCD09027250
• PubChem SID: 162074804
• PubChem CID: 44119182

CALCULATED PROPERTIES

• Acid pKa: 8.802565
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.320185
• LogD (pH = 7.4): 3.303634
• Log P: 3.3204
• Molar Refractivity: 68.8957 cm^3
• Polarizability: 30.714449 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-223°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%