5-formyl-4-methylthiophene-2-carboxylic acid

• ChemBase ID: 236007
• Molecular Formular: C7H6O3S
• Molecular Mass: 170.18574
• Monoisotopic Mass: 170.00376505
• SMILES: c1(sc(c(c1)C)C=O)C(=O)O
• Canonical SMILES: O=Cc1sc(cc1C)C(=O)O
• InChI: InChI=1S/C7H6O3S/c1-4-2-5(7(9)10)11-6(4)3-8/h2-3H,1H3,(H,9,10)
• InChIKey: UNBOWFQAUBVHML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-formyl-4-methylthiophene-2-carboxylic acid
• IUPAC Traditional name: 5-formyl-4-methylthiophene-2-carboxylic acid
• Synonyms: 5-formyl-4-methylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD15730654
• PubChem SID: 164291917
• PubChem CID: 53212682

CALCULATED PROPERTIES

• Acid pKa: 3.3020236
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27886117
• LogD (pH = 7.4): -1.5235982
• Log P: 1.9020733
• Molar Refractivity: 41.6134 cm^3
• Polarizability: 15.130264 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 1.813

Product Information

• Purity: 95%