trimethyl({2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl})silane

• ChemBase ID: 141782
• Molecular Formular: C17H25BO2Si
• Molecular Mass: 300.2757
• Monoisotopic Mass: 300.17168697
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)C#C[Si](C)(C)C
• Canonical SMILES: C[Si](C#Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)(C)C
• InChI: InChI=1S/C17H25BO2Si/c1-16(2)17(3,4)20-18(19-16)15-10-8-14(9-11-15)12-13-21(5,6)7/h8-11H,1-7H3
• InChIKey: CIKKODWPGJIJQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 870238-65-6
• MDL Number: MFCD08706286
• PubChem SID: 162236016
• PubChem CID: 17999152

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: 35.048607 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 164-169 °C; 164-169°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 703699

Packaging
1 g in glass bottle