sodium (2Z)-1,1,1-trifluoro-4-(3-methoxyphenyl)-4-oxobut-2-en-2-olate

• ChemBase ID: 250113
• Molecular Formular: C11H8F3NaO3
• Molecular Mass: 268.1643996
• Monoisotopic Mass: 268.03232306
• SMILES: C(=C(\C(F)(F)F)/[O-])/C(=O)c1cc(OC)ccc1.[Na+]
• Canonical SMILES: COc1cccc(c1)C(=O)/C=C(/C(F)(F)F)\[O-].[Na+]
• InChI: InChI=1S/C11H9F3O3.Na/c1-17-8-4-2-3-7(5-8)9(15)6-10(16)11(12,13)14;/h2-6,16H,1H3;/q;+1/p-1/b10-6-
• InChIKey: XNCWFTTWQFLVMS-OTUCAILMSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2Z)-1,1,1-trifluoro-4-(3-methoxyphenyl)-4-oxobut-2-en-2-olate
• IUPAC Traditional name: sodium (2Z)-1,1,1-trifluoro-4-(3-methoxyphenyl)-4-oxobut-2-en-2-olate
• Synonyms: sodium (2Z)-1,1,1-trifluoro-4-(3-methoxyphenyl)-4-oxobut-2-en-2-olate

Database IDs

• MDL Number: MFCD07339251
• PubChem SID: 164306023
• PubChem CID: 23670825

CALCULATED PROPERTIES

• Acid pKa: 3.9374938
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6401715
• LogD (pH = 7.4): -0.9832633
• Log P: 2.2097301
• Molar Refractivity: 66.6203 cm^3
• Polarizability: 19.816813 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.23

Product Information

• Purity: 95%