methyl 5-(trifluoromethyl)-1-benzofuran-2-carboxylate

• ChemBase ID: 113027
• Molecular Formular: C11H7F3O3
• Molecular Mass: 244.1666896
• Monoisotopic Mass: 244.03472874
• SMILES: c1(oc2c(c1)cc(C(F)(F)F)cc2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(o1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C11H7F3O3/c1-16-10(15)9-5-6-4-7(11(12,13)14)2-3-8(6)17-9/h2-5H,1H3
• InChIKey: WZONWKOVXOPEAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(trifluoromethyl)-1-benzofuran-2-carboxylate
• IUPAC Traditional name: methyl 5-(trifluoromethyl)-1-benzofuran-2-carboxylate
• Synonyms: methyl 5-(trifluoromethyl)-1-benzofuran-2-carboxylate

Database IDs

• PubChem SID: 162106823
• PubChem CID: 71300232

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9336958
• LogD (pH = 7.4): 2.9336958
• Log P: 2.9336958
• Molar Refractivity: 52.7756 cm^3
• Polarizability: 20.323849 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 100 °C

Product Information

• Purity: >95%