sodium 2,2-dichloroacetate

• ChemBase ID: 147242
• Molecular Formular: C2HCl2NaO2
• Molecular Mass: 150.92391
• Monoisotopic Mass: 149.92512891
• SMILES: C(C(=O)[O-])(Cl)Cl.[Na+]
• Canonical SMILES: ClC(C(=O)[O-])Cl.[Na+]
• InChI: InChI=1S/C2H2Cl2O2.Na/c3-1(4)2(5)6;/h1H,(H,5,6);/q;+1/p-1
• InChIKey: LUPNKHXLFSSUGS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,2-dichloroacetate
• IUPAC Traditional name: sodium dichloroacetate
• Synonyms: Dichloroacetic acid sodium salt; Sodium dichloroacetate; 二氯乙酸 钠盐; 二氯乙酸钠

Database IDs

• CAS Number: 2156-56-1
• EC Number: 218-461-3
• MDL Number: MFCD00070489
• PubChem SID: 162241433; 24861527
• PubChem CID: 517326

CALCULATED PROPERTIES

• Acid pKa: 2.2969742
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.9773304
• LogD (pH = 7.4): -2.4598467
• Log P: 1.0581826
• Molar Refractivity: 33.4566 cm^3
• Polarizability: 8.854718 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-199°C dec.; 198 °C (dec.)(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: AG9275000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 36/37/38-40; 36/37/38-68
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H351; H341-H315-H319-H335-H303
• GHS Precautionary statements: P261-P281-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: 97%; 98%
• Impurities: <2% ethyl alcohol
• Linear Formula: Cl2CHCO2Na

DETAILS

Sigma Aldrich - 347795

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Packaging
10, 50 g in glass bottle