methyl 3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}thiophene-2-carboxylate

• ChemBase ID: 41603
• Molecular Formular: C12H7ClF3NO3S
• Molecular Mass: 337.7020896
• Monoisotopic Mass: 336.97872643
• SMILES: c1(c(Oc2ncc(cc2Cl)C(F)(F)F)ccs1)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1Oc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H7ClF3NO3S/c1-19-11(18)9-8(2-3-21-9)20-10-7(13)4-6(5-17-10)12(14,15)16/h2-5H,1H3
• InChIKey: ZMNRQFRVQOIYPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}thiophene-2-carboxylate
• Synonyms: Methyl 3-[3-chloro-5-(trifluoromethyl)pyridin-2-yloxy]thiophene-2-carboxylate 97%; Methyl 3-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}-2-thiophenecarboxylate

Database IDs

• MDL Number: MFCD00141796
• PubChem SID: 162046366
• PubChem CID: 2775348

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2485695
• LogD (pH = 7.4): 4.2485695
• Log P: 4.2485695
• Molar Refractivity: 70.1491 cm^3
• Polarizability: 26.278574 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 64 °C; 63-64°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%