4-methylthiophene-3-carboxylic acid

• ChemBase ID: 283366
• Molecular Formular: C6H6O2S
• Molecular Mass: 142.17564
• Monoisotopic Mass: 142.00885043
• SMILES: c1(C(=O)O)c(csc1)C
• Canonical SMILES: Cc1cscc1C(=O)O
• InChI: InChI=1S/C6H6O2S/c1-4-2-9-3-5(4)6(7)8/h2-3H,1H3,(H,7,8)
• InChIKey: LRFIHWGUGBXFEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylthiophene-3-carboxylic acid
• IUPAC Traditional name: 4-methylthiophene-3-carboxylic acid
• Synonyms: 4-methylthiophene-3-carboxylic acid

Database IDs

• CAS Number: 78071-30-4
• MDL Number: MFCD02257717
• PubChem SID: 180668897
• PubChem CID: 12993673

CALCULATED PROPERTIES

• Acid pKa: 3.3405583
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2196069
• LogD (pH = 7.4): -1.4924972
• Log P: 1.924692
• Molar Refractivity: 35.4612 cm^3
• Polarizability: 13.153988 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.848

Product Information

• Purity: 95%; 95+%