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

• ChemBase ID: 78593
• Molecular Formular: C9H6O3S
• Molecular Mass: 194.20714
• Monoisotopic Mass: 194.00376505
• SMILES: s1c(ccc1C(=O)O)c1ccco1
• Canonical SMILES: OC(=O)c1ccc(s1)c1ccco1
• InChI: InChI=1S/C9H6O3S/c10-9(11)8-4-3-7(13-8)6-2-1-5-12-6/h1-5H,(H,10,11)
• InChIKey: ZASUJVQPFQRFPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(furan-2-yl)thiophene-2-carboxylic acid
• Synonyms: 5-(2-furyl)thiophene-2-carboxylic acid; 5-(furan-2-yl)thiophene-2-carboxylic acid; 5-(Fur-2-yl)thiophene-2-carboxylic acid 97%

Database IDs

• CAS Number: 868755-62-8
• MDL Number: MFCD05885497
• PubChem SID: 162043356
• PubChem CID: 2052621

CALCULATED PROPERTIES

• Acid pKa: 3.320231
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.08424894
• LogD (pH = 7.4): -1.1738486
• Log P: 2.247888
• Molar Refractivity: 47.5153 cm^3
• Polarizability: 19.185112 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-188°C
• Hydrophobicity(logP): 3.133

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; 97%