methyl 5-formylthiophene-3-carboxylate

• ChemBase ID: 69290
• Molecular Formular: C7H6O3S
• Molecular Mass: 170.18574
• Monoisotopic Mass: 170.00376505
• SMILES: c1(cc(cs1)C(=O)OC)C=O
• Canonical SMILES: COC(=O)c1csc(c1)C=O
• InChI: InChI=1S/C7H6O3S/c1-10-7(9)5-2-6(3-8)11-4-5/h2-4H,1H3
• InChIKey: GNXNZRYWBFMVHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-formylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 5-formylthiophene-3-carboxylate
• Synonyms: Methyl 2-formyl-4-thiophenecarboxylate; Methyl 2-formylthiophene-4-carboxylate

Database IDs

• CAS Number: 67808-66-6
• MDL Number: MFCD01859945
• PubChem SID: 162035017
• PubChem CID: 818925

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: 15.436454 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%