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

• ChemBase ID: 249691
• Molecular Formular: C11H8F3NaO2
• Molecular Mass: 252.1649996
• Monoisotopic Mass: 252.03740844
• SMILES: C(=C(\C(F)(F)F)/[O-])/C(=O)c1ccc(cc1)C.[Na+]
• Canonical SMILES: O=C(c1ccc(cc1)C)/C=C(/C(F)(F)F)\[O-].[Na+]
• InChI: InChI=1S/C11H9F3O2.Na/c1-7-2-4-8(5-3-7)9(15)6-10(16)11(12,13)14;/h2-6,16H,1H3;/q;+1/p-1/b10-6-
• InChIKey: WCKKAQJPDFRBNH-OTUCAILMSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07310893
• PubChem SID: 164305601
• PubChem CID: 23670816

CALCULATED PROPERTIES

• Acid pKa: 4.132499
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4980693
• LogD (pH = 7.4): -0.19683525
• Log P: 2.880823
• Molar Refractivity: 65.1983 cm^3
• Polarizability: 18.979578 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): 2.5

Product Information

• Purity: 95%