sodium (2Z)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-oxobut-2-en-2-olate

• ChemBase ID: 249960
• Molecular Formular: C10H5F4NaO2
• Molecular Mass: 256.1288828
• Monoisotopic Mass: 256.01233656
• SMILES: C(=C(\C(F)(F)F)/[O-])/C(=O)c1ccc(cc1)F.[Na+]
• Canonical SMILES: Fc1ccc(cc1)C(=O)/C=C(/C(F)(F)F)\[O-].[Na+]
• InChI: InChI=1S/C10H6F4O2.Na/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14;/h1-5,16H;/q;+1/p-1/b9-5-
• InChIKey: UYCUNEOCMWOOFJ-UYTGOYFPSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2Z)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-oxobut-2-en-2-olate
• IUPAC Traditional name: sodium (2Z)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-oxobut-2-en-2-olate
• Synonyms: sodium 1,1,1-trifluoro-4-(4-fluorophenyl)-4-oxobut-2-en-2-olate

Database IDs

• MDL Number: MFCD07330002
• PubChem SID: 164305870
• PubChem CID: 43810447

CALCULATED PROPERTIES

• Acid pKa: 3.526505
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.54393953
• LogD (pH = 7.4): -0.8568205
• Log P: 2.5101035
• Molar Refractivity: 60.3735 cm^3
• Polarizability: 17.15186 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.22

Product Information

• Purity: 95%