ethyl 5-(4-formylphenyl)thiophene-2-carboxylate

• ChemBase ID: 40349
• Molecular Formular: C14H12O3S
• Molecular Mass: 260.30828
• Monoisotopic Mass: 260.05071524
• SMILES: s1c(ccc1c1ccc(C=O)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(s1)c1ccc(cc1)C=O
• InChI: InChI=1S/C14H12O3S/c1-2-17-14(16)13-8-7-12(18-13)11-5-3-10(9-15)4-6-11/h3-9H,2H2,1H3
• InChIKey: FLDQOSNQMGRVAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(4-formylphenyl)thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 5-(4-formylphenyl)thiophene-2-carboxylate
• Synonyms: Ethyl 5-(4-formylphenyl)-2-thiophenecarboxylate

Database IDs

• CAS Number: 850074-81-6
• MDL Number: MFCD06659536
• PubChem SID: 162045112
• PubChem CID: 2763456

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.602846
• LogD (pH = 7.4): 3.602846
• Log P: 3.602846
• Molar Refractivity: 71.2261 cm^3
• Polarizability: 28.108675 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91 °C; 89-91°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%