methyl 2,6-dichloro-4-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 43630
• Molecular Formular: C8H4Cl2F3NO2
• Molecular Mass: 274.0240696
• Monoisotopic Mass: 272.95711839
• SMILES: c1(c(C(F)(F)F)cc(nc1Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1c(Cl)nc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C8H4Cl2F3NO2/c1-16-7(15)5-3(8(11,12)13)2-4(9)14-6(5)10/h2H,1H3
• InChIKey: IYTYTJDDVIXLFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,6-dichloro-4-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2,6-dichloro-4-(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: Methyl 2,6-dichloro-4-(trifluoromethyl)pyridine-3-carboxylate; Methyl 2,6-dichloro-4-(trifluoromethyl)nicotinate

Database IDs

• CAS Number: 1130344-76-1
• MDL Number: MFCD12025929
• PubChem SID: 162048393
• PubChem CID: 45588280

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2853425
• LogD (pH = 7.4): 3.2853425
• Log P: 3.2853425
• Molar Refractivity: 53.6323 cm^3
• Polarizability: 19.421545 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

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

Product Information

• Purity: >95%; 95+%