ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

• ChemBase ID: 250981
• Molecular Formular: C11H8ClFO2S
• Molecular Mass: 258.6964232
• Monoisotopic Mass: 257.9917564
• SMILES: c1(sc2c(c1Cl)ccc(c2)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1Cl)ccc(c2)F
• InChI: InChI=1S/C11H8ClFO2S/c1-2-15-11(14)10-9(12)7-4-3-6(13)5-8(7)16-10/h3-5H,2H2,1H3
• InChIKey: SNVVXZHADAAYSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
• Synonyms: ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

Database IDs

• MDL Number: MFCD02711284
• PubChem SID: 164306891
• PubChem CID: 2327242

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.088742
• LogD (pH = 7.4): 4.088742
• Log P: 4.088742
• Molar Refractivity: 60.9773 cm^3
• Polarizability: 24.410841 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 4.181

Product Information

• Purity: 95%