3-chloro-2-(2-chloroethoxy)-5-(trifluoromethyl)pyridine

• ChemBase ID: 53926
• Molecular Formular: C8H6Cl2F3NO
• Molecular Mass: 260.0405496
• Monoisotopic Mass: 258.97785384
• SMILES: c1(cnc(c(c1)Cl)OCCCl)C(F)(F)F
• Canonical SMILES: ClCCOc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H6Cl2F3NO/c9-1-2-15-7-6(10)3-5(4-14-7)8(11,12)13/h3-4H,1-2H2
• InChIKey: YQDGWMUCOSFACN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(2-chloroethoxy)-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-chloro-2-(2-chloroethoxy)-5-(trifluoromethyl)pyridine
• Synonyms: 3-Chloro-2-(2-chloroethoxy)-5-(trifluoromethyl) pyridine

Database IDs

• MDL Number: MFCD10568240
• PubChem SID: 162058689
• PubChem CID: 13604426

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3387408
• LogD (pH = 7.4): 3.3387427
• Log P: 3.3387427
• Molar Refractivity: 50.7996 cm^3
• Polarizability: 19.059547 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%