tert-butyldimethylsilyl 2-bromoacetate

• ChemBase ID: 139325
• Molecular Formular: C8H17BrO2Si
• Molecular Mass: 253.20888
• Monoisotopic Mass: 252.01811832
• SMILES: CC(C)(C)[Si](C)(C)OC(=O)CBr
• Canonical SMILES: BrCC(=O)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C8H17BrO2Si/c1-8(2,3)12(4,5)11-7(10)6-9/h6H2,1-5H3
• InChIKey: LGIGKRBWJCLGHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyldimethylsilyl 2-bromoacetate
• IUPAC Traditional name: tert-butyldimethylsilyl 2-bromoacetate
• Synonyms: tert-Butyldimethylsilyl bromoacetate; 叔丁基二甲基硅基溴乙酸

Database IDs

• CAS Number: 480439-46-1
• MDL Number: MFCD04039979
• PubChem SID: 162233573; 24881045
• PubChem CID: 3593590

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7042
• LogD (pH = 7.4): 2.7042
• Log P: 2.7042
• Molar Refractivity: 50.5153 cm^3
• Polarizability: 21.958643 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60-62 °C/0.1 mmHg(lit.)
• Flash Point: 203 °F; 95 °C
• Density: 1.186 g/mL at 25 °C(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: BrCH2CO2Si(CH3)2C(CH3)3

DETAILS

Sigma Aldrich - 588865

Packaging
5, 25 g in glass bottle