2-chloro-2,2-difluoroacetic acid

• ChemBase ID: 94398
• Molecular Formular: C2HClF2O2
• Molecular Mass: 130.4779464
• Monoisotopic Mass: 129.96331339
• SMILES: FC(Cl)(F)C(=O)O
• Canonical SMILES: OC(=O)C(Cl)(F)F
• InChI: InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)
• InChIKey: OAWAZQITIZDJRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2,2-difluoroacetic acid
• IUPAC Traditional name: acetic acid, chlorodifluoro-
• Synonyms: Chlorodifluoroacetic acid; Chlorodifluoroacetic acid 98%; CHLORODIFLUOROACETIC ACID; 二氟氯乙酸; 氯二氟乙酸

Database IDs

• CAS Number: 76-04-0
• EC Number: 200-928-8
• MDL Number: MFCD00004176
• Beilstein Number: 956625
• PubChem SID: 162081052; 24854585; 24892614
• PubChem CID: 66154

CALCULATED PROPERTIES

• Acid pKa: 1.1694092
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3500798
• LogD (pH = 7.4): -2.412935
• Log P: 1.1156695
• Molar Refractivity: 18.4887 cm^3
• Polarizability: 7.0847225 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless liquid
• Melting Point: 20-23 °C(lit.); 20-24°C; 20-24°C
• Boiling Point: 121-122°C; 121-122°C; 122 °C(lit.)
• Density: 1.54; 1.54 g/mL at 25 °C(lit.); 1.550
• Refractive Index: 1.3545; 1.355; n20/D 1.355; n20/D 1.355(lit.)

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Hygroscopic; Hygroscopic
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 35; R:34
• Safety Statements: 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-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 3261 8/PG 2

Product Information

• Purity: ≥97.0% (T); 98%; 98+%; 99%
• Grade: technical
• Linear Formula: F2ClCCOOH

DETAILS

MP Biomedicals - 05213833

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC1740

On treatment with base difluorocarbene can be generated: Tetrahedron Lett., 21, 1047 (1980), Yoshida et al., J. Fluorine Chem., 1994, 68, 33-38.

Sigma Aldrich - C34200

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 24281

Other Notes
Starting material for generating difluorocarbene1

REFERENCES

• Generates difluorocarbene on treatment with base: Tetrahedron Lett., 21, 1047 (1980).