ethyl 5-phenylthiophene-2-carboxylate

• ChemBase ID: 41551
• Molecular Formular: C13H12O2S
• Molecular Mass: 232.29818
• Monoisotopic Mass: 232.05580062
• SMILES: s1c(ccc1c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(s1)c1ccccc1
• InChI: InChI=1S/C13H12O2S/c1-2-15-13(14)12-9-8-11(16-12)10-6-4-3-5-7-10/h3-9H,2H2,1H3
• InChIKey: UXNYFCYTHBUYNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-phenylthiophene-2-carboxylate
• IUPAC Traditional name: ethyl 5-phenylthiophene-2-carboxylate
• Synonyms: Ethyl 5-phenyl-2-thiophenecarboxylate

Database IDs

• CAS Number: 19282-39-4
• MDL Number: MFCD01860759
• PubChem SID: 162046314
• PubChem CID: 12323219

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8903437
• LogD (pH = 7.4): 3.8903437
• Log P: 3.8903437
• Molar Refractivity: 64.6421 cm^3
• Polarizability: 26.222685 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31 - 33 °C; 31-33°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%