[3-(trimethylsilyl)phenyl]boronic acid

• ChemBase ID: 65065
• Molecular Formular: C9H15BO2Si
• Molecular Mass: 194.1107
• Monoisotopic Mass: 194.09343665
• SMILES: B(c1cc([Si](C)(C)C)ccc1)(O)O
• Canonical SMILES: OB(c1cccc(c1)[Si](C)(C)C)O
• InChI: InChI=1S/C9H15BO2Si/c1-13(2,3)9-6-4-5-8(7-9)10(11)12/h4-7,11-12H,1-3H3
• InChIKey: REMKRZLFPLDTKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(trimethylsilyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(trimethylsilyl)phenylboronic acid
• Synonyms: 3-Trimethylsilylphenylboronic acid; 3-(Trimethylsilyl)phenylboronic acid; 3-(三甲基硅烷)苯硼酸

Database IDs

• CAS Number: 177171-16-3
• MDL Number: MFCD03093884
• PubChem SID: 24874356; 162030804
• PubChem CID: 4577181

CALCULATED PROPERTIES

• Acid pKa: 8.761776
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2241638
• LogD (pH = 7.4): 3.2060175
• Log P: 3.2244
• Molar Refractivity: 46.6671 cm^3
• Polarizability: 21.991583 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-150 °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%; 98%
• Linear Formula: (CH3)3SiC6H4B(OH)2

DETAILS

Sigma Aldrich - 523666

Other Notes
Contains varying amounts of anhydride
Packaging
5 g in glass bottle