2,2,2-trichloroethyl acetate

• ChemBase ID: 152344
• Molecular Formular: C4H5Cl3O2
• Molecular Mass: 191.4403
• Monoisotopic Mass: 189.93551244
• SMILES: CC(=O)OCC(Cl)(Cl)Cl
• Canonical SMILES: CC(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C4H5Cl3O2/c1-3(8)9-2-4(5,6)7/h2H2,1H3
• InChIKey: XHAXVDWUMCHTCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloroethyl acetate
• IUPAC Traditional name: 2,2,2-trichloroethyl acetate
• Synonyms: 2,2,2-Trichloroethyl acetate; 2,2,2-三氯乙酸乙酯

Database IDs

• CAS Number: 625-24-1
• MDL Number: MFCD00142742
• Beilstein Number: 1757888
• PubChem SID: 162246489; 24869706
• PubChem CID: 12241

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4977044
• LogD (pH = 7.4): 1.4977044
• Log P: 1.4977044
• Molar Refractivity: 37.3673 cm^3
• Polarizability: 14.7253275 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.401 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.457

Safety Information

• RTECS: AJ8300000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 23/24/25
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC)
• Linear Formula: CH3COOCH2CCl3

DETAILS

Sigma Aldrich - 46052

Other Notes
Acetyl donor used in anhydrous, enzyme-catalyzed enantioselective acetylations1,2,3,4
Packaging
5 mL in glass bottle