2,4-dichloro-3-(trifluoromethyl)pyridine

• ChemBase ID: 45049
• Molecular Formular: C6H2Cl2F3N
• Molecular Mass: 215.9879896
• Monoisotopic Mass: 214.95163909
• SMILES: c1(C(F)(F)F)c(nccc1Cl)Cl
• Canonical SMILES: Clc1ccnc(c1C(F)(F)F)Cl
• InChI: InChI=1S/C6H2Cl2F3N/c7-3-1-2-12-5(8)4(3)6(9,10)11/h1-2H
• InChIKey: NXLBDZNYRDNGIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2,4-dichloro-3-(trifluoromethyl)pyridine
• Synonyms: 2,4-Dichloro-3-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 1186194-98-8
• MDL Number: MFCD12547046
• PubChem SID: 162049812
• PubChem CID: 45588361

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.061688
• LogD (pH = 7.4): 3.0616884
• Log P: 3.0616884
• Molar Refractivity: 40.5457 cm^3
• Polarizability: 14.827119 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >98%