thiophene-2,3-dicarboxylic acid

• ChemBase ID: 70817
• Molecular Formular: C6H4O4S
• Molecular Mass: 172.15856
• Monoisotopic Mass: 171.98302961
• SMILES: c1(c(ccs1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1sccc1C(=O)O
• InChI: InChI=1S/C6H4O4S/c7-5(8)3-1-2-11-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)
• InChIKey: HIHKYDVSWLFRAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophene-2,3-dicarboxylic acid
• IUPAC Traditional name: thiophene-2,3-dicarboxylic acid
• Synonyms: Thiophene-2,3-dicarboxylic acid

Database IDs

• CAS Number: 1451-95-2
• MDL Number: MFCD00034738
• PubChem SID: 162036527
• PubChem CID: 255852

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.4962653
• LogD (pH = 7.4): -4.6174855
• Log P: 1.201293
• Molar Refractivity: 37.4603 cm^3
• Polarizability: 13.945326 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.4492652
• H Acceptors: 4
• H Donor: 2

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): 0.446

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%