ethyl 2,2-dichloroacetate

• ChemBase ID: 110213
• Molecular Formular: C4H6Cl2O2
• Molecular Mass: 156.99524
• Monoisotopic Mass: 155.97448479
• SMILES: CCOC(=O)C(Cl)Cl
• Canonical SMILES: CCOC(=O)C(Cl)Cl
• InChI: InChI=1S/C4H6Cl2O2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3
• InChIKey: IWYBVQLPTCMVFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-dichloroacetate
• IUPAC Traditional name: ethyl dichloroacetate
• Synonyms: ETHYL DICHLOROACETATE; Ethyl dichloroacetate; 二氯乙酸乙酯

Database IDs

• CAS Number: 535-15-9
• EC Number: 208-611-6
• MDL Number: MFCD00018858
• Beilstein Number: 773995
• PubChem SID: 162096376; 24861960
• PubChem CID: 10808

CALCULATED PROPERTIES

• Acid pKa: 19.562193
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5608846
• LogD (pH = 7.4): 1.5608846
• Log P: 1.5608846
• Molar Refractivity: 32.1372 cm^3
• Polarizability: 12.754298 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 54-55 °C/11 mmHg(lit.)
• Flash Point: 143.6 °F; 62 °C
• Density: 1.28 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.438

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21-36/37; R:22-43
• Safety Statements: 23-26-36; S:28-46-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H319-H332-H335
• GHS Precautionary statements: P261-P280-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 2810 6.1/PG 3

Product Information

• Purity: ≥99.0% (GC)
• Linear Formula: Cl2CHCOOC2H5

DETAILS

MP Biomedicals - 05214127

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 35820

Packaging
100 mL in glass bottle