5-ethylthiophene-2-carboxylic acid

• ChemBase ID: 18199
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: c1(sc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C7H8O2S/c1-2-5-3-4-6(10-5)7(8)9/h3-4H,2H2,1H3,(H,8,9)
• InChIKey: ZVBNGIDVTPTFCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethylthiophene-2-carboxylic acid
• IUPAC Traditional name: 5-ethylthiophene-2-carboxylic acid
• Synonyms: 5-Ethyl-thiophene-2-carboxylic acid; 5-ethylthiophene-2-carboxylic acid

Database IDs

• CAS Number: 23229-72-3
• MDL Number: MFCD00130089
• PubChem SID: 160981506
• PubChem CID: 588192

CALCULATED PROPERTIES

• Acid pKa: 3.3719888
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.51980466
• LogD (pH = 7.4): -0.7756874
• Log P: 2.6341395
• Molar Refractivity: 39.7844 cm^3
• Polarizability: 14.984068 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 2.677

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%