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

• ChemBase ID: 32759
• Molecular Formular: C12H21BO3Si
• Molecular Mass: 252.18984
• Monoisotopic Mass: 252.13530146
• SMILES: c1(cc(ccc1)O[Si](C)(C)C(C)(C)C)B(O)O
• Canonical SMILES: OB(c1cccc(c1)O[Si](C(C)(C)C)(C)C)O
• InChI: InChI=1S/C12H21BO3Si/c1-12(2,3)17(4,5)16-11-8-6-7-10(9-11)13(14)15/h6-9,14-15H,1-5H3
• InChIKey: RDQWADDNQONTLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(tert-butyldimethylsilyl)oxy]phenyl}boronic acid
• IUPAC Traditional name: 3-[(tert-butyldimethylsilyl)oxy]phenylboronic acid
• Synonyms: 3-(tert-Butyl dimethylsiloxy)phenyl boronic acid; 3-(tert-Butyldimethylsilyloxy)phenylboronic acid; 3-(tert-Butyldimethylsiloxy)phenylboronic acid; 3-(tert-Butyldimethylsiloxy)benzeneboronic acid; 3-(叔丁基二甲基硅氧基)苯基硼酸; 3-(叔丁二甲硅氧基)苯硼酸

Database IDs

• CAS Number: 261621-12-9
• MDL Number: MFCD03701505
• PubChem SID: 160996066; 24874386
• PubChem CID: 3463029

CALCULATED PROPERTIES

• Acid pKa: 8.668135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5728068
• LogD (pH = 7.4): 3.5504076
• Log P: 3.5731
• Molar Refractivity: 62.4325 cm^3
• Polarizability: 28.191689 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-91 °C(lit.); 86-91°C; 86-91°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: tech. 90%
• Grade: technical grade
• Linear Formula: C6H4OSi(CH3)2C(CH3)3B(OH)2

DETAILS

Sigma Aldrich - 524034

General description
Contains varying amounts of anhydride.
Packaging
5 g in glass bottle