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

• ChemBase ID: 41548
• Molecular Formular: C13H11FO2S
• Molecular Mass: 250.2886432
• Monoisotopic Mass: 250.04637881
• SMILES: s1c(ccc1c1ccc(cc1)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(s1)c1ccc(cc1)F
• InChI: InChI=1S/C13H11FO2S/c1-2-16-13(15)12-8-7-11(17-12)9-3-5-10(14)6-4-9/h3-8H,2H2,1H3
• InChIKey: RLLSTFBIYBXBIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 848095-02-3
• MDL Number: MFCD08056630
• PubChem SID: 162046311
• PubChem CID: 17390109

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0330453
• LogD (pH = 7.4): 4.0330453
• Log P: 4.0330453
• Molar Refractivity: 64.8585 cm^3
• Polarizability: 25.870565 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74 °C; 72-74°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%