3,5-dichloro-4-(trifluoromethyl)pyridine

• ChemBase ID: 66162
• Molecular Formular: C6H2Cl2F3N
• Molecular Mass: 215.9879896
• Monoisotopic Mass: 214.95163909
• SMILES: c1c(c(c(cn1)Cl)C(F)(F)F)Cl
• Canonical SMILES: Clc1cncc(c1C(F)(F)F)Cl
• InChI: InChI=1S/C6H2Cl2F3N/c7-3-1-12-2-4(8)5(3)6(9,10)11/h1-2H
• InChIKey: FHIUKPABXRIYGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3,5-dichloro-4-(trifluoromethyl)pyridine
• Synonyms: 3,5-Dichloro-4-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD16140184
• PubChem SID: 162031901
• PubChem CID: 54772259

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.841511
• Log P: 2.8415112
• Molar Refractivity: 39.4844 cm^3
• Polarizability: 14.796963 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.841487

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%