5-(4-ethylphenyl)furan-2-carboxylic acid

• ChemBase ID: 284265
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: o1c(ccc1c1ccc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(cc1)c1ccc(o1)C(=O)O
• InChI: InChI=1S/C13H12O3/c1-2-9-3-5-10(6-4-9)11-7-8-12(16-11)13(14)15/h3-8H,2H2,1H3,(H,14,15)
• InChIKey: IAGPEIRSTBIHBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-ethylphenyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(4-ethylphenyl)furan-2-carboxylic acid
• Synonyms: 5-(4-ethylphenyl)furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD07378215
• PubChem SID: 180669796
• PubChem CID: 43155835

CALCULATED PROPERTIES

• Acid pKa: 3.140209
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8830407
• LogD (pH = 7.4): -0.23908922
• Log P: 3.216292
• Molar Refractivity: 60.361 cm^3
• Polarizability: 24.082058 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 4.187

Product Information

• Purity: 95%