methyl 4-chlorothiophene-2-carboxylate

• ChemBase ID: 290133
• Molecular Formular: C6H5ClO2S
• Molecular Mass: 176.6207
• Monoisotopic Mass: 175.96987808
• SMILES: COC(=O)c1cc(Cl)cs1
• Canonical SMILES: COC(=O)c1cc(cs1)Cl
• InChI: InChI=1S/C6H5ClO2S/c1-9-6(8)5-2-4(7)3-10-5/h2-3H,1H3
• InChIKey: DBSDMUDVYMHEEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chlorothiophene-2-carboxylate
• IUPAC Traditional name: methyl 4-chlorothiophene-2-carboxylate
• Synonyms: Methyl 4-chlorothiophene-2-carboxylate

Database IDs

• CAS Number: 88105-19-5
• PubChem SID: 180675664
• PubChem CID: 13156394

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4936488
• LogD (pH = 7.4): 2.4936488
• Log P: 2.4936488
• Molar Refractivity: 39.778 cm^3
• Polarizability: 15.444221 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%