potassium (2Z,4E)-5-cyano-1,1,1-trifluoro-6-methoxy-6-oxohexa-2,4-dien-2-olate

• ChemBase ID: 43150
• Molecular Formular: C8H5F3KNO3
• Molecular Mass: 259.2237096
• Monoisotopic Mass: 258.98585937
• SMILES: C(=C\C=C(\C(F)(F)F)/[O-])(/C(=O)OC)\C#N.[K+]
• Canonical SMILES: N#C/C(=C\C=C(\C(F)(F)F)/[O-])/C(=O)OC.[K+]
• InChI: InChI=1S/C8H6F3NO3.K/c1-15-7(14)5(4-12)2-3-6(13)8(9,10)11;/h2-3,13H,1H3;/q;+1/p-1/b5-2+,6-3-
• InChIKey: IXRHCURKWVAHME-VLNBYUBWSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (2Z,4E)-5-cyano-1,1,1-trifluoro-6-methoxy-6-oxohexa-2,4-dien-2-olate
• IUPAC Traditional name: potassium (2Z,4E)-5-cyano-1,1,1-trifluoro-6-methoxy-6-oxohexa-2,4-dien-2-olate
• Synonyms: Potassium 5-cyano-1,1,1-trifluoro-6-methoxy-6-oxo-2,4-hexadien-2-olate

Database IDs

• MDL Number: MFCD12025860
• PubChem SID: 162047913
• PubChem CID: 45588232

CALCULATED PROPERTIES

• Acid pKa: -0.14826173
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1947134
• LogD (pH = 7.4): -2.1979618
• Log P: 1.3314642
• Molar Refractivity: 56.4813 cm^3
• Polarizability: 15.664553 Å^3
• Polar Surface Area: 73.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%