(2E)-4-(3,4-difluorophenyl)-4-oxobut-2-enoic acid

• ChemBase ID: 231045
• Molecular Formular: C10H6F2O3
• Molecular Mass: 212.1496464
• Monoisotopic Mass: 212.02850049
• SMILES: C(=C\C(=O)O)/C(=O)c1cc(c(cc1)F)F
• Canonical SMILES: OC(=O)/C=C/C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C10H6F2O3/c11-7-2-1-6(5-8(7)12)9(13)3-4-10(14)15/h1-5H,(H,14,15)/b4-3+
• InChIKey: VXEIUAVCQAVVOW-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-(3,4-difluorophenyl)-4-oxobut-2-enoic acid
• IUPAC Traditional name: (2E)-4-(3,4-difluorophenyl)-4-oxobut-2-enoic acid
• Synonyms: 4-(3,4-Difluoro-phenyl)-4-oxo-but-2-enoic acid

Database IDs

• MDL Number: MFCD03964587
• PubChem SID: 164286955
• PubChem CID: 2384341

CALCULATED PROPERTIES

• Acid pKa: 2.6896827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.73637795
• LogD (pH = 7.4): -1.5030146
• Log P: 1.9987286
• Molar Refractivity: 48.8569 cm^3
• Polarizability: 17.589254 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.927

Product Information

• Purity: 95%