tert-butyldimethylsilanol

• ChemBase ID: 147675
• Molecular Formular: C6H16OSi
• Molecular Mass: 132.27614
• Monoisotopic Mass: 132.09704166
• SMILES: CC(C)(C)[Si](C)(C)O
• Canonical SMILES: C[Si](C(C)(C)C)(O)C
• InChI: InChI=1S/C6H16OSi/c1-6(2,3)8(4,5)7/h7H,1-5H3
• InChIKey: FGWRMMTYIZKYMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyldimethylsilanol
• IUPAC Traditional name: tert-butyldimethylsilanol
• Synonyms: tert-Butyldimethylsilanol; 叔丁基二甲基硅烷醇

Database IDs

• CAS Number: 18173-64-3
• MDL Number: MFCD00010673
• Beilstein Number: 1732777
• PubChem SID: 162241862; 24857384
• PubChem CID: 554527

CALCULATED PROPERTIES

• Acid pKa: 12.734931
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5703
• LogD (pH = 7.4): 1.570298
• Log P: 1.5703
• Molar Refractivity: 33.6271 cm^3
• Polarizability: 15.331136 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 139 °C/739 mmHg(lit.)
• Flash Point: 113 °F; 45 °C
• Density: 0.84 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.424(lit.); n20/D 1.425

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: purum
• Linear Formula: (CH3)3CSi(CH3)2OH

DETAILS

Sigma Aldrich - 289094

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 19909

Other Notes
Protection of alcohols under mild conditions (Mitsunobu reaction)1; Preparation of silyl phosphorous esters from P-halides2,3,4