ethyl 4-formylthiophene-2-carboxylate

• ChemBase ID: 803103
• Molecular Formular: C8H8O3S
• Molecular Mass: 184.21232
• Monoisotopic Mass: 184.01941512
• SMILES: s1c(cc(c1)C=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(cs1)C=O
• InChI: InChI=1S/C8H8O3S/c1-2-11-8(10)7-3-6(4-9)5-12-7/h3-5H,2H2,1H3
• InChIKey: PFNCEZNSSDLOIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-formylthiophene-2-carboxylate
• IUPAC Traditional name: ethyl 4-formylthiophene-2-carboxylate
• Synonyms: ETHYL 4-FORMYLTHIOPHENE-2-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9589144
• LogD (pH = 7.4): 1.9589144
• Log P: 1.9589144
• Molar Refractivity: 46.3058 cm^3
• Polarizability: 17.256603 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%