ethyl 2,2,2-trichloroacetate

• ChemBase ID: 107742
• Molecular Formular: C4H5Cl3O2
• Molecular Mass: 191.4403
• Monoisotopic Mass: 189.93551244
• SMILES: CCOC(=O)C(Cl)(Cl)Cl
• Canonical SMILES: CCOC(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C4H5Cl3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
• InChIKey: SJMLNDPIJZBEKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2,2-trichloroacetate
• IUPAC Traditional name: ethyl trichloroacetate
• Synonyms: Ethyl trichloroacetate; ETHYL CHLOROACETATE; Ethyl 2,2,2-trichloroacetate; 三氯乙酸乙酯

Database IDs

• CAS Number: 515-84-4
• EC Number: 208-212-7
• MDL Number: MFCD00000795
• Beilstein Number: 1761567
• PubChem SID: 24889463; 162093765; 24850025
• PubChem CID: 10588

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0317447
• LogD (pH = 7.4): 2.0317447
• Log P: 2.0317447
• Molar Refractivity: 37.676 cm^3
• Polarizability: 14.73147 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 168 °C(lit.)
• Flash Point: 163.4 °F; 73 °C
• Density: 1.378 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.453; n20/D 1.453(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-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

Product Information

• Purity: ≥96.5% (GC); 95+%; 97%
• Grade: purum
• Impurities: ≤3.5% trichloroacetic acid
• Linear Formula: Cl3CCO2CH2CH3

DETAILS

MP Biomedicals - 05204854

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 163155

Packaging
100, 500 g in glass bottle