5-chloro-4-methoxythiophene-3-carboxylic acid

• ChemBase ID: 82329
• Molecular Formular: C6H5ClO3S
• Molecular Mass: 192.6201
• Monoisotopic Mass: 191.9647927
• SMILES: s1cc(c(c1Cl)OC)C(=O)O
• Canonical SMILES: COc1c(Cl)scc1C(=O)O
• InChI: InChI=1S/C6H5ClO3S/c1-10-4-3(6(8)9)2-11-5(4)7/h2H,1H3,(H,8,9)
• InChIKey: CEOFOUVVEMMYDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-methoxythiophene-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-4-methoxythiophene-3-carboxylic acid
• Synonyms: 5-Chloro-4-methoxythiophene-3-carboxylic acid

Database IDs

• CAS Number: 133659-14-0
• MDL Number: MFCD00067999
• PubChem SID: 162069448
• PubChem CID: 2778382

CALCULATED PROPERTIES

• Acid pKa: 4.192262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6976285
• LogD (pH = 7.4): -1.0150666
• Log P: 2.0236402
• Molar Refractivity: 40.8479 cm^3
• Polarizability: 16.01419 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%