tris(tert-butyldimethylsilyl) phosphite

• ChemBase ID: 152787
• Molecular Formular: C18H45O3PSi3
• Molecular Mass: 424.778361
• Monoisotopic Mass: 424.24141153
• SMILES: CC(C)(C)[Si](C)(C)OP(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• Canonical SMILES: CC([Si](OP(O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C)(C)C)(C)C
• InChI: InChI=1S/C18H45O3PSi3/c1-16(2,3)23(10,11)19-22(20-24(12,13)17(4,5)6)21-25(14,15)18(7,8)9/h1-15H3
• InChIKey: PEHSJBUJMHHQDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(tert-butyldimethylsilyl) phosphite
• IUPAC Traditional name: tris(tert-butyldimethylsilyl) phosphite
• Synonyms: Tris(tert-butyldimethylsilyl) phosphite; 三(叔丁基二甲硅烷基)亚磷酸盐

Database IDs

• CAS Number: 85197-27-9
• MDL Number: MFCD00077891
• Beilstein Number: 4437247
• PubChem SID: 162246930; 24889835
• PubChem CID: 3618755

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.4625673
• LogD (pH = 7.4): 7.463883
• Log P: 7.4639
• Molar Refractivity: 104.0741 cm^3
• Polarizability: 47.477924 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 4-6 °C
• Boiling Point: 82-84 °C/0.2 mmHg
• Flash Point: 190.4 °F; 88 °C
• Density: 0.907 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.445

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• 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 3

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C18H45O3PSi3

DETAILS

Sigma Aldrich - 93315

Other Notes
Reagent used for the preparation of phosphonic acid silyl esters from halides; the TBDMS esters are more stable than the corresponding TMS esters1; review2
Packaging
5 mL in glass bottle