thiophene-3,4-dicarboxylic acid

• ChemBase ID: 16322
• Molecular Formular: C6H4O4S
• Molecular Mass: 172.15856
• Monoisotopic Mass: 171.98302961
• SMILES: c1(c(csc1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1cscc1C(=O)O
• InChI: InChI=1S/C6H4O4S/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)
• InChIKey: ZWWLLYJRPKYTDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophene-3,4-dicarboxylic acid
• IUPAC Traditional name: thiophene-3,4-dicarboxylic acid
• Synonyms: Thiophene-3,4-dicarboxylic acid; 3,4-Dicarboxythiophene

Database IDs

• CAS Number: 4282-29-5
• MDL Number: MFCD01741722; MFCD00067079
• PubChem SID: 160979629
• PubChem CID: 255853

CALCULATED PROPERTIES

• Acid pKa: 3.6398673
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3898169
• LogD (pH = 7.4): -4.625213
• Log P: 1.0688536
• Molar Refractivity: 37.6762 cm^3
• Polarizability: 13.93991 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227-231°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%