methyl 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}benzoate

• ChemBase ID: 39768
• Molecular Formular: C14H9ClF3NO3
• Molecular Mass: 331.6743696
• Monoisotopic Mass: 331.02230549
• SMILES: c1(cc(c(nc1)Oc1ccc(C(=O)OC)cc1)Cl)C(F)(F)F
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H9ClF3NO3/c1-21-13(20)8-2-4-10(5-3-8)22-12-11(15)6-9(7-19-12)14(16,17)18/h2-7H,1H3
• InChIKey: QMSWRFVDAZACNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}benzoate
• IUPAC Traditional name: methyl 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}benzoate
• Synonyms: Methyl 4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}benzenecarboxylate; Methyl 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}benzenecarboxylate

Database IDs

• CAS Number: 7382-40-3
• MDL Number: MFCD01568618
• PubChem SID: 161003075
• PubChem CID: 2782949

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.335688
• LogD (pH = 7.4): 4.335688
• Log P: 4.335688
• Molar Refractivity: 73.2592 cm^3
• Polarizability: 27.396172 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81 °C; 79-81°C

Safety Information

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

Product Information

• Purity: >95%; >97%