ethyl 5-fluoro-1-benzothiophene-2-carboxylate

• ChemBase ID: 297265
• Molecular Formular: C11H9FO2S
• Molecular Mass: 224.2513632
• Monoisotopic Mass: 224.03072875
• SMILES: CCOC(=O)c1cc2cc(ccc2s1)F
• Canonical SMILES: CCOC(=O)c1cc2c(s1)ccc(c2)F
• InChI: InChI=1S/C11H9FO2S/c1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10/h3-6H,2H2,1H3
• InChIKey: PQGYDIBMOHLOAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-fluoro-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: ethyl 5-fluoro-1-benzothiophene-2-carboxylate
• Synonyms: Ethyl 5-fluorobenzo[b]thiophene-2-carboxylate

Database IDs

• CAS Number: 154630-32-7
• MDL Number: MFCD12923024
• PubChem SID: 180682796
• PubChem CID: 23261724

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4846969
• LogD (pH = 7.4): 3.4846969
• Log P: 3.4846969
• Molar Refractivity: 56.1725 cm^3
• Polarizability: 22.45166 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-89°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%