4-phenoxyfuran-2-carboxylic acid

• ChemBase ID: 90888
• Molecular Formular: C11H8O4
• Molecular Mass: 204.17882
• Monoisotopic Mass: 204.04225874
• SMILES: o1cc(Oc2ccccc2)cc1C(=O)O
• Canonical SMILES: OC(=O)c1occ(c1)Oc1ccccc1
• InChI: InChI=1S/C11H8O4/c12-11(13)10-6-9(7-14-10)15-8-4-2-1-3-5-8/h1-7H,(H,12,13)
• InChIKey: APSCPDDQKUPMCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxyfuran-2-carboxylic acid
• IUPAC Traditional name: 4-phenoxyfuran-2-carboxylic acid
• Synonyms: 4-Phenoxyfuran-2-carboxylic acid; 4-Phenoxy-2-furoic acid 97%

Database IDs

• MDL Number: MFCD08235207
• PubChem SID: 162077597
• PubChem CID: 26967266

CALCULATED PROPERTIES

• Acid pKa: 3.0830698
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.19494212
• LogD (pH = 7.4): -1.2724973
• Log P: 2.1913626
• Molar Refractivity: 51.9459 cm^3
• Polarizability: 19.897398 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true