tris(1-(trimethylsilyl)-1H-imidazole) bis(chlorotrimethylsilane) tris(trimethylsilyl N-(trimethylsilyl)ethanecarboximidate)

• ChemBase ID: 158430
• Molecular Formular: C48H117Cl2N9O3Si11
• Molecular Mass: 1248.34758
• Monoisotopic Mass: 1245.61183586
• SMILES: C/C(=N\[Si](C)(C)C)/O[Si](C)(C)C.C/C(=N\[Si](C)(C)C)/O[Si](C)(C)C.C/C(=N\[Si](C)(C)C)/O[Si](C)(C)C.C[Si](n1cncc1)(C)C.C[Si](n1cncc1)(C)C.C[Si](n1cncc1)(C)C.C[Si](Cl)(C)C.C[Si](Cl)(C)C
• Canonical SMILES: C[Si](n1ccnc1)(C)C.C[Si](n1ccnc1)(C)C.C[Si](n1ccnc1)(C)C.C[Si](Cl)(C)C.C[Si](Cl)(C)C.C/C(=N\[Si](C)(C)C)/O[Si](C)(C)C.C/C(=N\[Si](C)(C)C)/O[Si](C)(C)C.C/C(=N\[Si](C)(C)C)/O[Si](C)(C)C
• InChI: InChI=1S/3C8H21NOSi2.3C6H12N2Si.2C3H9ClSi/c3*1-8(9-11(2,3)4)10-12(5,6)7;3*1-9(2,3)8-5-4-7-6-8;2*1-5(2,3)4/h3*1-7H3;3*4-6H,1-3H3;2*1-3H3
• InChIKey: OURMKEZECLEOBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(1-(trimethylsilyl)-1H-imidazole) bis(chlorotrimethylsilane) tris(trimethylsilyl N-(trimethylsilyl)ethanecarboximidate)
• IUPAC Traditional name: tris(1-(trimethylsilyl)imidazole); tris(bis(trimethylsilyl)acetamide); bis(chlorotrimethylsilane)
• Synonyms: 1-(Trimethylsilyl)imidazole/BSTFA/TMCS 3/3/2 (v/v/v); N,O-Bis(trimethylsilyl)trifluoroacetamide/TMSIM/TMCS 3/3/2 (v/v/v); N,O-Bis-(trimethylsilyl)-trifluoracetamid - chlorotrimethylsilane - 1-(trimethylsilyl)imidazole mixture; Silylating mixture Fluka III; 1-(三甲基硅基)咪唑/BSTFA/TMCS 3/3/2 (v/v/v); N,O-双(三甲基硅基)三氟乙酰胺-三甲基氯硅烷-1-(三甲基硅基)咪唑混合物; N,O-双(三甲基硅基)三氟乙酰胺/TMSIM/TMCS 3/3/2 (v/v/v); 硅烷化混合物 Fluka III

Database IDs

• MDL Number: MFCD00213952
• PubChem SID: 162252566
• PubChem CID: 71312644

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7573494
• LogD (pH = 7.4): 3.0714154
• Log P: 3.1974
• Molar Refractivity: 47.6538 cm^3
• Polarizability: 22.749172 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 3 °C; 37.4 °F
• Density: 0.944 g/mL at 20 °C

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-14-35-37
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338-P310
• RID/ADR: UN 2924 3/PG 2
• Supplemental Hazard Statements: Reacts violently with water.
• Storage Temperature: 2-8°C

Product Information

• Grade: for GC

DETAILS

Sigma Aldrich - 85433

Other Notes
Powerful and general silylating mixture1,2
Protocols & Applications
Derivatisation of Non-Steroidal Anti-Inflammatory Drugs with Activated Silylating Reagents