2,5-dimethylthiophene-3-carboxylic acid

• ChemBase ID: 18650
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: c1(c(sc(c1)C)C)C(=O)O
• Canonical SMILES: Cc1sc(c(c1)C(=O)O)C
• InChI: InChI=1S/C7H8O2S/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3,(H,8,9)
• InChIKey: XBLLEMNSMZZDRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylthiophene-3-carboxylic acid
• IUPAC Traditional name: 2,5-dimethylthiophene-3-carboxylic acid
• Synonyms: 3-(Carboxy)-2,5-dimethylthiophene; 2,5-Dimethylthiophene-3-carboxylic acid 97%; 2,5-dimethylthiophene-3-carboxylic acid; 2,5-Dimethyl-thiophene-3-carboxylic acid

Database IDs

• CAS Number: 26421-32-9
• MDL Number: MFCD01860238
• PubChem SID: 160981957
• PubChem CID: 819559

CALCULATED PROPERTIES

• Acid pKa: 3.3761864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5926643
• LogD (pH = 7.4): -0.70582026
• Log P: 2.7029922
• Molar Refractivity: 40.5326 cm^3
• Polarizability: 14.904672 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C; 118°C
• Hydrophobicity(logP): 2.347

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%