tert-butyldimethylsilyl 2-chloroacetate

• ChemBase ID: 139363
• Molecular Formular: C8H17ClO2Si
• Molecular Mass: 208.75788
• Monoisotopic Mass: 208.068634
• SMILES: CC(C)(C)[Si](C)(C)OC(=O)CCl
• Canonical SMILES: ClCC(=O)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C8H17ClO2Si/c1-8(2,3)12(4,5)11-7(10)6-9/h6H2,1-5H3
• InChIKey: RUQHLZVDTNJVOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyldimethylsilyl 2-chloroacetate
• IUPAC Traditional name: tert-butyldimethylsilyl 2-chloroacetate
• Synonyms: tert-Butyldimethylsilyl chloroacetate; 叔丁基二甲基硅基氯乙酸酯

Database IDs

• CAS Number: 480439-47-2
• MDL Number: MFCD04039991
• PubChem SID: 24881248; 162233611
• PubChem CID: 4279826

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6409
• LogD (pH = 7.4): 2.6409
• Log P: 2.6409
• Molar Refractivity: 47.5318 cm^3
• Polarizability: 21.029135 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 48-49 °C/0.2 mmHg(lit.)
• Flash Point: 152.6 °F; 67 °C
• Density: 1.001 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.437(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3267
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• 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 3267 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: ClCH2CO2Si(CH3)2C(CH3)3

DETAILS

Sigma Aldrich - 589632

Packaging
5 g in glass bottle