2,4-dichloro-5-(trifluoromethyl)pyridine

• ChemBase ID: 50787
• Molecular Formular: C6H2Cl2F3N
• Molecular Mass: 215.9879896
• Monoisotopic Mass: 214.95163909
• SMILES: c1(C(F)(F)F)c(cc(nc1)Cl)Cl
• Canonical SMILES: FC(c1cnc(cc1Cl)Cl)(F)F
• InChI: InChI=1S/C6H2Cl2F3N/c7-4-1-5(8)12-2-3(4)6(9,10)11/h1-2H
• InChIKey: HQEZKTVEZYMLRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2,4-dichloro-5-(trifluoromethyl)pyridine
• Synonyms: 2,4-Dichloro-5-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 888327-38-6
• MDL Number: MFCD14525480
• PubChem SID: 162055550
• PubChem CID: 45790941

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0616882
• LogD (pH = 7.4): 3.0616884
• Log P: 3.0616884
• Molar Refractivity: 40.5457 cm^3
• Polarizability: 14.815027 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76 °C @ 20 torr

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%