methyl 3-chloro-2-methoxy-5-(trifluoromethyl)pyridine-4-carboxylate

• ChemBase ID: 43319
• Molecular Formular: C9H7ClF3NO3
• Molecular Mass: 269.6049896
• Monoisotopic Mass: 269.00665543
• SMILES: c1(c(C(F)(F)F)cnc(c1Cl)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(Cl)c(OC)ncc1C(F)(F)F
• InChI: InChI=1S/C9H7ClF3NO3/c1-16-7-6(10)5(8(15)17-2)4(3-14-7)9(11,12)13/h3H,1-2H3
• InChIKey: IOUWPDLFYDXVRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-2-methoxy-5-(trifluoromethyl)pyridine-4-carboxylate
• IUPAC Traditional name: methyl 3-chloro-2-methoxy-5-(trifluoromethyl)pyridine-4-carboxylate
• Synonyms: Methyl 3-chloro-2-methoxy-5-(trifluoromethyl)isonicotinate; Methyl 3-chloro-2-methoxy-5-(trifluoromethyl)pyridine-4-carboxylate; 3-Chloro-2-methoxy-4-(methoxycarbonyl)-5-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD12025884
• PubChem SID: 162048082
• PubChem CID: 40148070

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6777296
• LogD (pH = 7.4): 2.6777298
• Log P: 2.6777298
• Molar Refractivity: 53.4816 cm^3
• Polarizability: 19.887495 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 50 °C; 49-50°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%