trimethylsilyl 2-chloroacetate

• ChemBase ID: 137309
• Molecular Formular: C5H11ClO2Si
• Molecular Mass: 166.67814
• Monoisotopic Mass: 166.0216838
• SMILES: C[Si](C)(C)OC(=O)CCl
• Canonical SMILES: ClCC(=O)O[Si](C)(C)C
• InChI: InChI=1S/C5H11ClO2Si/c1-9(2,3)8-5(7)4-6/h4H2,1-3H3
• InChIKey: GKNXALOWPZOTRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethylsilyl 2-chloroacetate
• IUPAC Traditional name: trimethylsilyl 2-chloroacetate
• Synonyms: Trimethylsilyl chloroacetate; 三甲基硅基氯乙酸酯

Database IDs

• CAS Number: 18293-71-5
• MDL Number: MFCD00042927
• Beilstein Number: 1756438
• PubChem SID: 24854784; 162231573
• PubChem CID: 4172014

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9127
• LogD (pH = 7.4): 1.9127
• Log P: 1.9127
• Molar Refractivity: 33.8096 cm^3
• Polarizability: 15.556022 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/14 mmHg
• Flash Point: 125.6 °F; 126 °F; 52 °C
• Density: 1.053 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.424

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-27-36/37/39
• 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 3272 3/PG 3

Product Information

• Purity: ≥97.0% (GC); 98%
• Empirical Formula (Hill Notation): C5H11ClO2Si

DETAILS

Sigma Aldrich - 24612

Other Notes
Synthesis of substituted acetic acids1