ethyl 2,2-difluoroacetate

• ChemBase ID: 8592
• Molecular Formular: C4H6F2O2
• Molecular Mass: 124.0860464
• Monoisotopic Mass: 124.03358587
• SMILES: CCOC(=O)C(F)F
• Canonical SMILES: CCOC(=O)C(F)F
• InChI: InChI=1S/C4H6F2O2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3
• InChIKey: GZKHDVAKKLTJPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-difluoroacetate
• IUPAC Traditional name: ethyl 2,2-difluoroacetate
• Synonyms: Difluoroacetic acid ethyl ester; ETHYL DIFLUORO ACETATE; ethyl 2,2-difluoroacetate; Ethyl difluoroacetate; Ethyl difluoroacetate 98%; Ethyl difluoroacetate; 二氟乙酸乙酯

Database IDs

• CAS Number: 454-31-9
• EC Number: 207-223-4
• MDL Number: MFCD00013578
• Beilstein Number: 1748597
• PubChem SID: 24857281; 160971899
• PubChem CID: 9961

CALCULATED PROPERTIES

• Acid pKa: 18.015343
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6940303
• LogD (pH = 7.4): 0.6940303
• Log P: 0.6940303
• Molar Refractivity: 22.3002 cm^3
• Polarizability: 8.699317 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98-100°C; 98-99°C; 98-99°C; 99.2 °C(lit.)
• Flash Point: 23 °C; 25°C; 25°C(77°F); 73.4 °F
• Density: 1.18; 1.18 g/mL at 25 °C(lit.); 1.242
• Refractive Index: 1.347; 1.3475; n20/D 1.347(lit.)
• Hydrophobicity(logP): 1.007

Safety Information

• Storage Warning: Flammable/Corrosive; IRRITANT, TOXIC, FLAMMABLE
• European Hazard Symbols: Corrosive (C)
• UN Number: 2924; UN2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-34
• Safety Statements: 16-26-27-36/37/39; 20-26-36/37/39-45
• TSCA Listed: false; 是
• 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 2924 3/PG 3

Product Information

• Purity: 95%; 95+%; 97%; 98%; 99%
• Linear Formula: F2CHCO2C2H5

DETAILS

MP Biomedicals - 05210014

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 287628

Packaging
5, 25 g in glass bottle