(2E)-4-(4-fluorophenyl)-4-oxobut-2-enoic acid

• ChemBase ID: 231080
• Molecular Formular: C10H7FO3
• Molecular Mass: 194.1591832
• Monoisotopic Mass: 194.0379223
• SMILES: C(=C\C(=O)O)/C(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(c1ccc(cc1)F)/C=C/C(=O)O
• InChI: InChI=1S/C10H7FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-6H,(H,13,14)/b6-5+
• InChIKey: CMSWGWOQRTZZAS-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-(4-fluorophenyl)-4-oxobut-2-enoic acid
• IUPAC Traditional name: (2E)-4-(4-fluorophenyl)-4-oxobut-2-enoic acid
• Synonyms: 4-(4-Fluoro-phenyl)-4-oxo-but-2-enoic acid

Database IDs

• CAS Number: 777-15-1
• MDL Number: MFCD01656421
• PubChem SID: 164286990
• PubChem CID: 693311

CALCULATED PROPERTIES

• Acid pKa: 3.018279
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5898617
• LogD (pH = 7.4): -1.616355
• Log P: 1.8560266
• Molar Refractivity: 48.6405 cm^3
• Polarizability: 17.770294 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -°C
• Hydrophobicity(logP): 1.828

Product Information

• Purity: 95%