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

• ChemBase ID: 249843
• Molecular Formular: C11H8F3NaO2
• Molecular Mass: 252.1649996
• Monoisotopic Mass: 252.03740844
• SMILES: C(=C(\C(F)(F)F)/[O-])\C(=O)c1c(C)cccc1.[Na+]
• Canonical SMILES: [O-]/C(=C/C(=O)c1ccccc1C)/C(F)(F)F.[Na+]
• InChI: InChI=1S/C11H9F3O2.Na/c1-7-4-2-3-5-8(7)9(15)6-10(16)11(12,13)14;/h2-6,16H,1H3;/q;+1/p-1/b10-6+
• InChIKey: DSARAOBBJOVRQL-AAGWESIMSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444083
• PubChem SID: 164305753
• PubChem CID: 43405455

CALCULATED PROPERTIES

• Acid pKa: 4.138026
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5033312
• LogD (pH = 7.4): -0.1932043
• Log P: 2.880823
• Molar Refractivity: 65.1983 cm^3
• Polarizability: 18.980146 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%