potassium 2-(2,2,2-trifluoroethoxy)acetate

• ChemBase ID: 252927
• Molecular Formular: C4H4F3KO3
• Molecular Mass: 196.1662696
• Monoisotopic Mass: 195.97496033
• SMILES: C(F)(F)(F)COCC(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)COCC(F)(F)F.[K+]
• InChI: InChI=1S/C4H5F3O3.K/c5-4(6,7)2-10-1-3(8)9;/h1-2H2,(H,8,9);/q;+1/p-1
• InChIKey: KYCYPJDZGSYIMO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-(2,2,2-trifluoroethoxy)acetate
• IUPAC Traditional name: potassium 2-(2,2,2-trifluoroethoxy)acetate
• Synonyms: potassium (2,2,2-trifluoroethoxy)acetate

Database IDs

• MDL Number: MFCD08691235
• PubChem SID: 164308837
• PubChem CID: 23717599

CALCULATED PROPERTIES

• Acid pKa: 2.993716
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9106712
• LogD (pH = 7.4): -2.917704
• Log P: 0.557629
• Molar Refractivity: 35.3843 cm^3
• Polarizability: 9.24632 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): -2.112

Product Information

• Purity: 95%