methyl 5-chloro-3-hydroxythiophene-2-carboxylate

• ChemBase ID: 796054
• Molecular Formular: C6H5ClO3S
• Molecular Mass: 192.6201
• Monoisotopic Mass: 191.9647927
• SMILES: s1c(c(cc1Cl)O)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1O)Cl
• InChI: InChI=1S/C6H5ClO3S/c1-10-6(9)5-3(8)2-4(7)11-5/h2,8H,1H3
• InChIKey: SOMWGXAXPBZMDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-3-hydroxythiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-chloro-3-hydroxythiophene-2-carboxylate
• Synonyms: methyl 5-chloro-3-hydroxythiophene-2-carboxylate

Database IDs

• CAS Number: 96232-69-8

CALCULATED PROPERTIES

• Acid pKa: 7.7385154
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0036867
• LogD (pH = 7.4): 2.8505895
• Log P: 3.0060794
• Molar Refractivity: 40.9188 cm^3
• Polarizability: 16.175196 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%