3-methoxythiophene-2-carboxylic acid

• ChemBase ID: 83158
• Molecular Formular: C6H6O3S
• Molecular Mass: 158.17504
• Monoisotopic Mass: 158.00376505
• SMILES: s1ccc(c1C(=O)O)OC
• Canonical SMILES: COc1ccsc1C(=O)O
• InChI: InChI=1S/C6H6O3S/c1-9-4-2-3-10-5(4)6(7)8/h2-3H,1H3,(H,7,8)
• InChIKey: LSSMRBBQCHSDNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxythiophene-2-carboxylic acid
• IUPAC Traditional name: 3-methoxythiophene-2-carboxylic acid
• Synonyms: 2-Carboxy-3-methoxythiophene; 3-Methoxythiophene-2-carboxylic acid

Database IDs

• CAS Number: 60166-83-8
• MDL Number: MFCD01316613
• PubChem SID: 162070277
• PubChem CID: 1483475

CALCULATED PROPERTIES

• Acid pKa: 4.080228
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.046586476
• LogD (pH = 7.4): -1.7252239
• Log P: 1.3860388
• Molar Refractivity: 36.6673 cm^3
• Polarizability: 13.976541 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C; 181-183°C
• Hydrophobicity(logP): 1.323

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%