ethyl 2-chloro-2-fluoroacetate

• ChemBase ID: 9132
• Molecular Formular: C4H6ClFO2
• Molecular Mass: 140.5406432
• Monoisotopic Mass: 140.00403533
• SMILES: O=C(C(F)Cl)OCC
• Canonical SMILES: CCOC(=O)C(Cl)F
• InChI: InChI=1S/C4H6ClFO2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3
• InChIKey: WUHVJSONZHSDFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-2-fluoroacetate
• IUPAC Traditional name: ethyl 2-chloro-2-fluoroacetate
• Synonyms: Ethyl chlorofluoroacetate; Ethyl chlorofluoroacetate; Ethyl chlorofluoroacetate 97%; ethyl 2-chloro-2-fluoroacetate; Chlorofluoroacetic acid ethyl ester; 氯氟乙酸乙酯

Database IDs

• CAS Number: 401-56-9
• EC Number: 206-930-5
• MDL Number: MFCD00039333
• Beilstein Number: 1748679
• PubChem SID: 24878381; 160972439
• PubChem CID: 101668

CALCULATED PROPERTIES

• Acid pKa: 18.9395
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1274575
• LogD (pH = 7.4): 1.1274575
• Log P: 1.1274575
• Molar Refractivity: 27.2187 cm^3
• Polarizability: 10.713226 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 128-130°C; 128-130°C; 133 °C(lit.)
• Flash Point: 123.8 °F; 44°C; 44°C(111°F); 51 °C
• Density: 1.212 g/mL at 25 °C(lit.); 1.225
• Refractive Index: 1.3927; 1.3960; n20/D 1.396(lit.)
• Hydrophobicity(logP): 1.447

Safety Information

• Storage Warning: Flammable; IRRITANT, LACHRYMATOR, FLAMMABLE
• European Hazard Symbols: Corrosive (C); X
• UN Number: 2920; UN2920
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 10-20/21/22-34; 10-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314; H301-H311-H332-H314-H318-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-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 2920 8/PG 2

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: Cl(F)CHCO2C2H5

DETAILS

Sigma Aldrich - 539147

Packaging
25 g in glass bottle