sodium trichloroacetate

• ChemBase ID: 108205
• Molecular Formular: C2Cl3NaO2
• Molecular Mass: 185.36897
• Monoisotopic Mass: 183.88615656
• SMILES: [Na+].[O-]C(=O)C(Cl)(Cl)Cl
• Canonical SMILES: [O-]C(=O)C(Cl)(Cl)Cl.[Na+]
• InChI: InChI=1S/C2HCl3O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1
• InChIKey: SAQSTQBVENFSKT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium trichloroacetate
• IUPAC Traditional name: sodium trichloroacetate; potassium trichloroacetate
• Synonyms: TCA sodium salt; Trichloroacetic acid sodium salt; Sodium trichloroacetate; Sodium trichloroacetate; TCA; TCA-sodium; SODIUM TRICHLOROACETATE; TCA 钠盐; 三氯乙酸 钠盐; 三氯乙酸钠; 三氯乙酸钠

Database IDs

• CAS Number: 650-51-1
• EC Number: 211-479-2
• MDL Number: MFCD00064198
• Beilstein Number: 3572664; 3773249
• Merck Index: 149627
• PubChem SID: 162095088; 24869222; 24851461
• PubChem CID: 23681045

CALCULATED PROPERTIES

• Acid pKa: 1.7156028
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.8084882
• LogD (pH = 7.4): -1.9973965
• Log P: 1.5290427
• Molar Refractivity: 38.9954 cm^3
• Polarizability: 10.851059 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Warning: Hygroscopic
• RTECS: AJ9100000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 3077; UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 37-50/53; R:22
• Safety Statements: 2-46-60-61; 46-60-61; S:24-25
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H335-H410; H400-H410-H335
• GHS Precautionary statements: P261-P273-P501; P261-P304+P340-P312-P405-P403+P233-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Grade: PESTANAL®, analytical standard
• Linear Formula: CCl3CO2Na

DETAILS

MP Biomedicals - 05206462

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 190780

Packaging
100 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 31525

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

• For preparation of phenyl trichloromethyl mercury by addition of dichlorocarbene to phenylmercuric chloride, see: Org. Synth. Coll., 5, 969 (1973).
• Dichlorocarbene precursor by thermolysis: Rec. Trav. Chim., 80, 740 (1961); J. Org. Chem., 29, 1113 (1964), or low temperature reaction using BTEAC in the absence of solvent: Tetrahedron Lett., 91 (1976).