5-ethylthiophene-3-carboxylic acid

• ChemBase ID: 25741
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: c1(cc(sc1)CC)C(=O)O
• Canonical SMILES: CCc1scc(c1)C(=O)O
• InChI: InChI=1S/C7H8O2S/c1-2-6-3-5(4-10-6)7(8)9/h3-4H,2H2,1H3,(H,8,9)
• InChIKey: WGPALAIKGVKNGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethylthiophene-3-carboxylic acid
• IUPAC Traditional name: 5-ethylthiophene-3-carboxylic acid
• Synonyms: 5-ethyl-3-thiophenecarboxylic acid; 5-Ethylthiophene-3-carboxylic acid

Database IDs

• CAS Number: 19156-51-5
• MDL Number: MFCD03419849
• PubChem SID: 160989048
• PubChem CID: 3561548

CALCULATED PROPERTIES

• Acid pKa: 3.5574324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.56530374
• LogD (pH = 7.4): -0.85572475
• Log P: 2.5017002
• Molar Refractivity: 40.0003 cm^3
• Polarizability: 14.979703 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.677

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%