tert-butyldimethylsilyl 2,2,2-trichloroacetate

• ChemBase ID: 138745
• Molecular Formular: C8H15Cl3O2Si
• Molecular Mass: 277.648
• Monoisotopic Mass: 275.99068929
• SMILES: CC(C)(C)[Si](C)(C)OC(=O)C(Cl)(Cl)Cl
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C8H15Cl3O2Si/c1-7(2,3)14(4,5)13-6(12)8(9,10)11/h1-5H3
• InChIKey: BCRSOMADFWLHEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyldimethylsilyl 2,2,2-trichloroacetate
• IUPAC Traditional name: tert-butyldimethylsilyl 2,2,2-trichloroacetate
• Synonyms: tert-Butyldimethylsilyl trichloroacetate; 叔丁基二甲基硅基三氯乙酸酯

Database IDs

• CAS Number: 108613-05-4
• MDL Number: MFCD00054918
• PubChem SID: 162232996
• PubChem CID: 13678186

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7203
• LogD (pH = 7.4): 3.7203
• Log P: 3.7203
• Molar Refractivity: 58.2932 cm^3
• Polarizability: 24.870588 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 188.6 °F; 87 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H15Cl3O2Si