3-phenylfuran-2-carboxylic acid

• ChemBase ID: 251791
• Molecular Formular: C11H8O3
• Molecular Mass: 188.17942
• Monoisotopic Mass: 188.04734412
• SMILES: c1(c(cco1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1occc1c1ccccc1
• InChI: InChI=1S/C11H8O3/c12-11(13)10-9(6-7-14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)
• InChIKey: FSFXNTONSBUTHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylfuran-2-carboxylic acid
• IUPAC Traditional name: 3-phenylfuran-2-carboxylic acid
• Synonyms: 3-phenyl-2-furoic acid

Database IDs

• MDL Number: MFCD07838422
• PubChem SID: 164307701
• PubChem CID: 8899708

CALCULATED PROPERTIES

• Acid pKa: 3.0893557
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.042189583
• LogD (pH = 7.4): -1.1246723
• Log P: 2.3383007
• Molar Refractivity: 50.8413 cm^3
• Polarizability: 20.474892 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 2.069

Product Information

• Purity: 95%