methyl 2,3-dichloro-5-(trifluoromethyl)pyridine-4-carboxylate

• ChemBase ID: 43331
• Molecular Formular: C8H4Cl2F3NO2
• Molecular Mass: 274.0240696
• Monoisotopic Mass: 272.95711839
• SMILES: c1(c(C(F)(F)F)cnc(c1Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1c(Cl)c(Cl)ncc1C(F)(F)F
• InChI: InChI=1S/C8H4Cl2F3NO2/c1-16-7(15)4-3(8(11,12)13)2-14-6(10)5(4)9/h2H,1H3
• InChIKey: CGRVJEBAEWKDGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-dichloro-5-(trifluoromethyl)pyridine-4-carboxylate
• IUPAC Traditional name: methyl 2,3-dichloro-5-(trifluoromethyl)pyridine-4-carboxylate
• Synonyms: Methyl 2,3-dichloro-5-(trifluoromethyl)-isonicotinate; Methyl 2,3-dichloro-5-(trifluoromethyl)pyridine-4-carboxylate; 2,3-Dichloro-4-(methoxycarbonyl)-5-(trifluoromethyl)pyridine; Methyl 2,3-dichloro-5-(trifluoromethyl)isonicotinate

Database IDs

• MDL Number: MFCD12025892
• PubChem SID: 162048094
• PubChem CID: 40148079

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0651653
• LogD (pH = 7.4): 3.0651653
• Log P: 3.0651653
• Molar Refractivity: 52.571 cm^3
• Polarizability: 19.400818 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120 °C @ 0.01mm Hg; 120°C/0.01mm

Safety Information

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

Product Information

• Purity: >95%