4,5-dimethylthiophene-3-carboxylic acid

• ChemBase ID: 25738
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: c1(c(c(sc1)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1csc(c1C)C
• InChI: InChI=1S/C7H8O2S/c1-4-5(2)10-3-6(4)7(8)9/h3H,1-2H3,(H,8,9)
• InChIKey: METLBUIFJAMVMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethylthiophene-3-carboxylic acid
• IUPAC Traditional name: 4,5-dimethylthiophene-3-carboxylic acid
• Synonyms: 4,5-Dimethylthiophene-3-carboxylic acid

Database IDs

• CAS Number: 19156-52-6
• MDL Number: MFCD01859967
• PubChem SID: 160989045
• PubChem CID: 818943

CALCULATED PROPERTIES

• Acid pKa: 3.3417983
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.42743477
• LogD (pH = 7.4): -0.8463536
• Log P: 2.5705528
• Molar Refractivity: 40.5175 cm^3
• Polarizability: 14.900663 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.297

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%