methyl 4-formylthiophene-2-carboxylate

• ChemBase ID: 307016
• Molecular Formular: C7H6O3S
• Molecular Mass: 170.18574
• Monoisotopic Mass: 170.00376505
• SMILES: c1(scc(c1)C=O)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(cs1)C=O
• InChI: InChI=1S/C7H6O3S/c1-10-7(9)6-2-5(3-8)4-11-6/h2-4H,1H3
• InChIKey: ANWBBQDQVAXJJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-formylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 4-formylthiophene-2-carboxylate
• Synonyms: methyl 4-formyl-2-thiophenecarboxylate

Database IDs

• CAS Number: 67808-68-8
• MDL Number: MFCD06803381

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6021065
• LogD (pH = 7.4): 1.6021065
• Log P: 1.6021065
• Molar Refractivity: 41.5572 cm^3
• Polarizability: 15.437448 Å^3
• Polar Surface Area: 43.37 Å^2