methyl 5-formylthiophene-2-carboxylate

• ChemBase ID: 70102
• Molecular Formular: C7H6O3S
• Molecular Mass: 170.18574
• Monoisotopic Mass: 170.00376505
• SMILES: c1(ccc(s1)C=O)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(s1)C=O
• InChI: InChI=1S/C7H6O3S/c1-10-7(9)6-3-2-5(4-8)11-6/h2-4H,1H3
• InChIKey: APNKWEPRZUSZCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-formylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-formylthiophene-2-carboxylate
• Synonyms: Methyl 5-formylthiophene-2-carboxylate; 5-Formylthiophene-2-carboxylic acid methyl ester

Database IDs

• CAS Number: 67808-64-4
• MDL Number: MFCD01859942
• PubChem SID: 162035827
• PubChem CID: 818924

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.734546
• LogD (pH = 7.4): 1.734546
• Log P: 1.734546
• Molar Refractivity: 41.3413 cm^3
• Polarizability: 15.4408865 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+%