4-acetylthiophene-2-carboxylic acid

• ChemBase ID: 270887
• Molecular Formular: C7H6O3S
• Molecular Mass: 170.18574
• Monoisotopic Mass: 170.00376505
• SMILES: c1(cc(sc1)C(=O)O)C(=O)C
• Canonical SMILES: CC(=O)c1csc(c1)C(=O)O
• InChI: InChI=1S/C7H6O3S/c1-4(8)5-2-6(7(9)10)11-3-5/h2-3H,1H3,(H,9,10)
• InChIKey: XYGMOSFVNZUTEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetylthiophene-2-carboxylic acid
• IUPAC Traditional name: 4-acetylthiophene-2-carboxylic acid
• Synonyms: 4-acetylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD17977026
• PubChem SID: 164326797
• PubChem CID: 13156401

CALCULATED PROPERTIES

• Acid pKa: 3.3224976
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0601264
• LogD (pH = 7.4): -2.3198802
• Log P: 1.1013576
• Molar Refractivity: 40.6069 cm^3
• Polarizability: 15.203629 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.306

Product Information

• Purity: 95%