4-methoxythiophene-3-carboxylic acid

• ChemBase ID: 70801
• Molecular Formular: C6H6O3S
• Molecular Mass: 158.17504
• Monoisotopic Mass: 158.00376505
• SMILES: c1c(c(cs1)OC)C(=O)O
• Canonical SMILES: COc1cscc1C(=O)O
• InChI: InChI=1S/C6H6O3S/c1-9-5-3-10-2-4(5)6(7)8/h2-3H,1H3,(H,7,8)
• InChIKey: KEYPLCJVNVJJQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxythiophene-3-carboxylic acid
• IUPAC Traditional name: 4-methoxythiophene-3-carboxylic acid
• Synonyms: 4-Methoxythiophene-3-carboxylic acid; 3-Carboxy-4-methoxythiophene

Database IDs

• CAS Number: 71050-40-3
• MDL Number: MFCD00067997
• PubChem SID: 162036511
• PubChem CID: 2778379

CALCULATED PROPERTIES

• Acid pKa: 4.21673
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.04926534
• LogD (pH = 7.4): -1.768404
• Log P: 1.2535994
• Molar Refractivity: 36.8832 cm^3
• Polarizability: 13.970626 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-105°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%