5-phenoxyfuran-2-carboxylic acid

• ChemBase ID: 74429
• Molecular Formular: C11H8O4
• Molecular Mass: 204.17882
• Monoisotopic Mass: 204.04225874
• SMILES: o1c(ccc1C(=O)O)Oc1ccccc1
• Canonical SMILES: OC(=O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C11H8O4/c12-11(13)9-6-7-10(15-9)14-8-4-2-1-3-5-8/h1-7H,(H,12,13)
• InChIKey: QQKXTFLRAZKJJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenoxyfuran-2-carboxylic acid
• IUPAC Traditional name: 5-phenoxyfuran-2-carboxylic acid
• Synonyms: 5-phenoxyfuran-2-carboxylic acid; 5-Phenoxy-2-furoic acid

Database IDs

• CAS Number: 60698-32-0
• MDL Number: MFCD01925067
• PubChem SID: 162039348
• PubChem CID: 2812790

CALCULATED PROPERTIES

• Acid pKa: 3.135828
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.05668065
• LogD (pH = 7.4): -1.1754117
• Log P: 2.2806535
• Molar Refractivity: 51.1992 cm^3
• Polarizability: 19.900808 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-123°C; 123 - 125°C
• Hydrophobicity(logP): 3.159

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 97%