potassium 2,2-dichloroacetate

• ChemBase ID: 145463
• Molecular Formular: C2HCl2KO2
• Molecular Mass: 167.03244
• Monoisotopic Mass: 165.89906631
• SMILES: C(C(=O)[O-])(Cl)Cl.[K+]
• Canonical SMILES: ClC(C(=O)[O-])Cl.[K+]
• InChI: InChI=1S/C2H2Cl2O2.K/c3-1(4)2(5)6;/h1H,(H,5,6);/q;+1/p-1
• InChIKey: KDGSZJXXQWMOKP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2,2-dichloroacetate
• IUPAC Traditional name: potassium dichloroacetate
• Synonyms: Dichloroacetic acid potassium salt; Potassium dichloroacetate; 二氯乙酸 钾盐; 二氯乙酸钾

Database IDs

• CAS Number: 19559-59-2
• MDL Number: MFCD00075411
• PubChem SID: 24861549; 162239669
• PubChem CID: 23681501

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Physical Property

• Melting Point: 200 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: Cl2CHCO2K

DETAILS

Sigma Aldrich - 348082

Packaging
10 g in glass bottle