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

• ChemBase ID: 250001
• Molecular Formular: C8H4F3NaO3
• Molecular Mass: 228.1005396
• Monoisotopic Mass: 228.00102293
• SMILES: C(=C(\C(F)(F)F)/[O-])/C(=O)c1occc1.[Na+]
• Canonical SMILES: [O-]/C(=C\C(=O)c1ccco1)/C(F)(F)F.[Na+]
• InChI: InChI=1S/C8H5F3O3.Na/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h1-4,13H;/q;+1/p-1/b7-4-
• InChIKey: YPWUQPRFGIEYOL-ZULQGGHCSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07329965
• PubChem SID: 164305911
• PubChem CID: 23670625

CALCULATED PROPERTIES

• Acid pKa: 3.299012
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7553877
• LogD (pH = 7.4): -1.9855517
• Log P: 1.4276482
• Molar Refractivity: 52.548 cm^3
• Polarizability: 14.43293 Å^3
• Polar Surface Area: 53.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.18

Product Information

• Purity: 95%