3-(4-fluorophenyl)oxolane-2,5-dione

• ChemBase ID: 253299
• Molecular Formular: C10H7FO3
• Molecular Mass: 194.1591832
• Monoisotopic Mass: 194.0379223
• SMILES: C1(=O)OC(=O)CC1c1ccc(cc1)F
• Canonical SMILES: O=C1OC(=O)CC1c1ccc(cc1)F
• InChI: InChI=1S/C10H7FO3/c11-7-3-1-6(2-4-7)8-5-9(12)14-10(8)13/h1-4,8H,5H2
• InChIKey: WARUQKOWYKHXOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)oxolane-2,5-dione
• IUPAC Traditional name: 3-(4-fluorophenyl)oxolane-2,5-dione
• Synonyms: 3-(4-fluorophenyl)dihydrofuran-2,5-dione

Database IDs

• MDL Number: MFCD06255129
• PubChem SID: 164309209
• PubChem CID: 3446554

CALCULATED PROPERTIES

• Acid pKa: 19.318623
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5551813
• LogD (pH = 7.4): 1.5551813
• Log P: 1.5551813
• Molar Refractivity: 45.2175 cm^3
• Polarizability: 17.572163 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.434

Product Information

• Purity: 95%