5-(furan-2-yl)furan-2-carboxylic acid

• ChemBase ID: 238905
• Molecular Formular: C9H6O4
• Molecular Mass: 178.14154
• Monoisotopic Mass: 178.02660867
• SMILES: o1c(c2occc2)ccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)c1ccco1
• InChI: InChI=1S/C9H6O4/c10-9(11)8-4-3-7(13-8)6-2-1-5-12-6/h1-5H,(H,10,11)
• InChIKey: LSHBJDUGWLRJNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06802507
• PubChem SID: 164294815
• PubChem CID: 18801354

CALCULATED PROPERTIES

• Acid pKa: 3.1076572
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0449812
• LogD (pH = 7.4): -2.141779
• Log P: 1.3185484
• Molar Refractivity: 43.1097 cm^3
• Polarizability: 17.389503 Å^3
• Polar Surface Area: 63.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 2.545

Product Information

• Purity: 95%