2-[2-(trimethylsilyl)ethyl]-1,3,6,2-dioxazaborocane

• ChemBase ID: 294995
• Molecular Formular: C9H22BNO2Si
• Molecular Mass: 215.17298
• Monoisotopic Mass: 215.15128588
• SMILES: B1(OCCNCCO1)CC[Si](C)(C)C
• Canonical SMILES: C[Si](CCB1OCCNCCO1)(C)C
• InChI: InChI=1S/C9H22BNO2Si/c1-14(2,3)9-4-10-12-7-5-11-6-8-13-10/h11H,4-9H2,1-3H3
• InChIKey: JVVGQCBXTAHGNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(trimethylsilyl)ethyl]-1,3,6,2-dioxazaborocane
• IUPAC Traditional name: 2-[2-(trimethylsilyl)ethyl]-1,3,6,2-dioxazaborocane
• Synonyms: 2-Trimethylsilyl-1-ethylboronic acid diethanolamine ester; 2-三甲基硅基-1-乙基硼酸 二乙醇胺 酯

Database IDs

• CAS Number: 501014-43-3
• EC Number: 000-000-0
• MDL Number: MFCD03788730
• PubChem SID: 180680526
• PubChem CID: 22572025

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36585146
• LogD (pH = 7.4): 1.271254
• Log P: 2.8913
• Molar Refractivity: 50.5749 cm^3
• Polarizability: 24.40475 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-186°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%