[4-(trimethylsilyl)phenyl]boronic acid

• ChemBase ID: 65066
• Molecular Formular: C9H15BO2Si
• Molecular Mass: 194.1107
• Monoisotopic Mass: 194.09343665
• SMILES: B(c1ccc([Si](C)(C)C)cc1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)[Si](C)(C)C)O
• InChI: InChI=1S/C9H15BO2Si/c1-13(2,3)9-6-4-8(5-7-9)10(11)12/h4-7,11-12H,1-3H3
• InChIKey: NRPZMSUGPMYBCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(trimethylsilyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(trimethylsilyl)phenylboronic acid
• Synonyms: 4-Trimethylsilylphenylboronic acid; (4-(Trimethylsilyl)phenyl)boronic acid; 4-(Trimethylsilyl)phenylboronic acid; 4-(三甲基硅烷)苯硼酸

Database IDs

• CAS Number: 17865-11-1
• MDL Number: MFCD00093348
• PubChem SID: 24874358; 162030805
• PubChem CID: 1710

CALCULATED PROPERTIES

• Acid pKa: 8.760488
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.224163
• LogD (pH = 7.4): 3.205964
• Log P: 3.2244
• Molar Refractivity: 46.6671 cm^3
• Polarizability: 21.991592 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-178 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0%; 97%; 97+%; 98%
• Linear Formula: (CH3)3SiC6H4B(OH)2

DETAILS

Sigma Aldrich - 523674

Packaging
1, 5 g in glass bottle