trimethyl({2-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl})silane

• ChemBase ID: 142514
• Molecular Formular: C17H25BO2Si
• Molecular Mass: 300.2757
• Monoisotopic Mass: 300.17168697
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccccc1C#C[Si](C)(C)C
• Canonical SMILES: C[Si](C#Cc1ccccc1B1OC(C(O1)(C)C)(C)C)(C)C
• InChI: InChI=1S/C17H25BO2Si/c1-16(2)17(3,4)20-18(19-16)15-11-9-8-10-14(15)12-13-21(5,6)7/h8-11H,1-7H3
• InChIKey: DGIPMGSJOHTUON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl({2-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl})silane
• IUPAC Traditional name: trimethyl({2-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl})silane
• Synonyms: 4,4,5,5-Tetramethyl-2-[2-[(trimethylsilyl)ethynyl]phenyl]-1,3,2-dioxaborolane; 2-[(Trimethylsilyl)ethynyl]phenylboronic acid pinacol ester; 4,4,5,5-四甲基-2-[2-[(三甲基硅基)乙炔基]苯基]-1,3,2-二氧杂硼烷; 2-[(三甲基硅基)乙炔基]苯硼酸频哪醇酯

Database IDs

• CAS Number: 1218790-52-3
• MDL Number: MFCD11656083
• PubChem SID: 162236743
• PubChem CID: 46739757

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.8996
• LogD (pH = 7.4): 5.8996
• Log P: 5.8996
• Molar Refractivity: 75.9497 cm^3
• Polarizability: 35.050144 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 0.959 g/mL at 25 °C
• Refractive Index: n20/D 1.514

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C17H25BO2Si

DETAILS

Sigma Aldrich - 702226

Packaging
1, 5 g in glass bottle