3-(thiophen-2-yl)furan-2-carboxylic acid

• ChemBase ID: 251922
• Molecular Formular: C9H6O3S
• Molecular Mass: 194.20714
• Monoisotopic Mass: 194.00376505
• SMILES: c1(c(C(=O)O)occ1)c1sccc1
• Canonical SMILES: OC(=O)c1occc1c1cccs1
• InChI: InChI=1S/C9H6O3S/c10-9(11)8-6(3-4-12-8)7-2-1-5-13-7/h1-5H,(H,10,11)
• InChIKey: XZTAKFJRLCCXHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-2-yl)furan-2-carboxylic acid
• IUPAC Traditional name: 3-(thiophen-2-yl)furan-2-carboxylic acid
• Synonyms: 3-thien-2-yl-2-furoic acid

Database IDs

• MDL Number: MFCD07838476
• PubChem SID: 164307832
• PubChem CID: 8893249

CALCULATED PROPERTIES

• Acid pKa: 3.057085
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2948302
• LogD (pH = 7.4): -1.3519619
• Log P: 2.1154487
• Molar Refractivity: 47.7312 cm^3
• Polarizability: 19.166958 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 1.949

Product Information

• Purity: 95%