trimethylsilyl 2-bromoacetate

• ChemBase ID: 145872
• Molecular Formular: C5H11BrO2Si
• Molecular Mass: 211.12914
• Monoisotopic Mass: 209.97116812
• SMILES: C[Si](C)(C)OC(=O)CBr
• Canonical SMILES: BrCC(=O)O[Si](C)(C)C
• InChI: InChI=1S/C5H11BrO2Si/c1-9(2,3)8-5(7)4-6/h4H2,1-3H3
• InChIKey: ZCHHFMWUDHXPFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethylsilyl 2-bromoacetate
• IUPAC Traditional name: trimethylsilyl 2-bromoacetate
• Synonyms: Trimethylsilyl bromoacetate; Bromoacetic acid trimethylsilyl ester; 甲硅烷基溴代乙酸三甲酯; 三甲硅基溴代乙酸酯

Database IDs

• CAS Number: 18291-80-0
• EC Number: 242-165-3
• MDL Number: MFCD00000187
• Beilstein Number: 1927560
• PubChem SID: 162240072; 24854080
• PubChem CID: 87554

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.976
• LogD (pH = 7.4): 1.976
• Log P: 1.976
• Molar Refractivity: 36.7931 cm^3
• Polarizability: 16.559732 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 57-58 °C/9 mmHg(lit.); 68-69°C/17mm
• Flash Point: 116.6 °F; 28°C(82°F); 47 °C
• Density: 1.284 g/mL at 25 °C(lit.); 1.291
• Refractive Index: 1.4420; n20/D 1.442(lit.)
• Vapor Density: >1 (vs air)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 2920; UN2920
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 10-34
• Safety Statements: 23-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314; H314-H318-H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; 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 2920 8/PG 2

Product Information

• Purity: 98%; 98+%
• Linear Formula: BrCH2CO2Si(CH3)3

DETAILS

Sigma Aldrich - 235113

Packaging
25 g in glass bottle