sodium 2-chloro-2,2-difluoroacetate

• ChemBase ID: 8576
• Molecular Formular: C2ClF2NaO2
• Molecular Mass: 152.4597764
• Monoisotopic Mass: 151.94525764
• SMILES: O=C([O-])C(F)(Cl)F.[Na+]
• Canonical SMILES: [O-]C(=O)C(Cl)(F)F.[Na+]
• InChI: InChI=1S/C2HClF2O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1
• InChIKey: MRTAVLDNYYEJHK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-chloro-2,2-difluoroacetate
• IUPAC Traditional name: sodium 2-chloro-2,2-difluoroacetate
• Synonyms: 2-Chloro-2,2-difluoro-acetic Acid Sodium Salt; Sodium Chlorodifluoroacetate; Sodium Difluorochloroacetate; Chlorodifluoro-acetic Acid Sodium Salt; sodium 2-chloro-2,2-difluoroacetate; Chlorodifluoroacetic acid sodium salt; Sodium chlorodifluoroacetate; Sodium chlorodifluoroacetate; Sodium chlorodifluoroacetate 97%; 一氯二氟乙酸 钠盐; 二氟氯乙酸钠; 一氯二氟乙酸钠

Database IDs

• CAS Number: 1895-39-2
• EC Number: 217-586-0
• MDL Number: MFCD00064771
• Beilstein Number: 4162363
• PubChem SID: 24863277; 160971883
• PubChem CID: 2734985

CALCULATED PROPERTIES

• Acid pKa: 1.1694092
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.3500798
• LogD (pH = 7.4): -2.412935
• Log P: 1.1156695
• Molar Refractivity: 29.3258 cm^3
• Polarizability: 6.9595575 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Pale Yellow Solid
• Melting Point: >300°C; 195-198(dec)°C; 196-198 °C(lit.); 196-198°C; ca 195°C dec.
• Hydrophobicity(logP): -3.195

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT, HYGROSCOPIC; Irritant/Hygroscopic/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 96%; 97%
• Linear Formula: ClCF2CO2Na

DETAILS

Sigma Aldrich - 374067

Packaging
5, 25 g in glass bottle

REFERENCES

• In the presence of triphenyl- or tributylphosphine, the carbene is intercepted to give the difluoromethylenephosphorane, which can be used to convert aldehydes and ketones to 1,1-difluoroalkenes: Tetrahedron Lett., 1461 (1964); J. Org. Chem., 30, 1027, 2543 (1965); Org. Synth. Coll., 5, 390, 949 (1973):
  
• Thermolysis in refluxing diglyme generates difluorocarbene: Proc. Chem. Soc., 81 (1960); Tetrahedron, 25, 1219 (1969); Tetrahedron Lett., 1319 (1973). In triglyme at 165^o, gave better results in comparison with most other difluorocarbene precursors in cyclopropanation of an enol ether: Tetrahedron, 46, 5213 (1990).