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

• ChemBase ID: 249842
• Molecular Formular: C10H5ClF3NaO2
• Molecular Mass: 272.5834796
• Monoisotopic Mass: 271.98278602
• SMILES: C(=C(\C(F)(F)F)/[O-])/C(=O)c1ccc(cc1)Cl.[Na+]
• Canonical SMILES: O=C(c1ccc(cc1)Cl)/C=C(/C(F)(F)F)\[O-].[Na+]
• InChI: InChI=1S/C10H6ClF3O2.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: PXHYICZFLLLNIS-UYTGOYFPSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07324844
• PubChem SID: 164305752
• PubChem CID: 23669678

CALCULATED PROPERTIES

• Acid pKa: 3.5547485
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0324792
• LogD (pH = 7.4): -0.38645273
• Log P: 2.9714463
• Molar Refractivity: 64.9619 cm^3
• Polarizability: 19.24532 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): 2.79

Product Information

• Purity: 95%