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

• ChemBase ID: 41221
• Molecular Formular: C14H9ClF3NO2
• Molecular Mass: 315.6749696
• Monoisotopic Mass: 315.02739087
• SMILES: c1(cc(c(nc1)c1ccc(C(=O)OC)cc1)Cl)C(F)(F)F
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H9ClF3NO2/c1-21-13(20)9-4-2-8(3-5-9)12-11(15)6-10(7-19-12)14(16,17)18/h2-7H,1H3
• InChIKey: PJFYIQIKJYWJHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]benzoate
• IUPAC Traditional name: methyl 4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]benzoate
• Synonyms: Methyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzenecarboxylate; Methyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzenecarboxylate 95%

Database IDs

• MDL Number: MFCD06797388
• PubChem SID: 162045984
• PubChem CID: 2763855

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.273948
• LogD (pH = 7.4): 4.2740183
• Log P: 4.2740192
• Molar Refractivity: 71.4691 cm^3
• Polarizability: 27.796366 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 91 °C; 88-91°C

Safety Information

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

Product Information

• Purity: >95%