5-(4-chlorophenyl)-2-(1,3-dioxolan-2-yl)furan-3-carboxylic acid

• ChemBase ID: 73928
• Molecular Formular: C14H11ClO5
• Molecular Mass: 294.68714
• Monoisotopic Mass: 294.02950113
• SMILES: O1CCOC1c1c(cc(o1)c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)c1oc(c(c1)C(=O)O)C1OCCO1
• InChI: InChI=1S/C14H11ClO5/c15-9-3-1-8(2-4-9)11-7-10(13(16)17)12(20-11)14-18-5-6-19-14/h1-4,7,14H,5-6H2,(H,16,17)
• InChIKey: FYHSHOIWNAJTMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-2-(1,3-dioxolan-2-yl)furan-3-carboxylic acid
• IUPAC Traditional name: 5-(4-chlorophenyl)-2-(1,3-dioxolan-2-yl)furan-3-carboxylic acid
• Synonyms: 5-(4-Chlorophenyl)-2-(1,3-dioxolane-2-yl)furan-3-carboxylic acid 95+%

Database IDs

• MDL Number: MFCD01313497
• PubChem SID: 162038847
• PubChem CID: 2735793

CALCULATED PROPERTIES

• Acid pKa: 4.2280836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5533571
• LogD (pH = 7.4): -0.16865176
• Log P: 2.845501
• Molar Refractivity: 70.9028 cm^3
• Polarizability: 28.576403 Å^3
• Polar Surface Area: 68.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-220°C