2,6-dichloro-3-iodo-4-(trifluoromethyl)pyridine

• ChemBase ID: 45047
• Molecular Formular: C6HCl2F3IN
• Molecular Mass: 341.8845196
• Monoisotopic Mass: 340.84828706
• SMILES: c1(C(F)(F)F)c(c(nc(c1)Cl)Cl)I
• Canonical SMILES: Clc1nc(Cl)c(c(c1)C(F)(F)F)I
• InChI: InChI=1S/C6HCl2F3IN/c7-3-1-2(6(9,10)11)4(12)5(8)13-3/h1H
• InChIKey: XUIRWSFROXFNIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3-iodo-4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2,6-dichloro-3-iodo-4-(trifluoromethyl)pyridine
• Synonyms: 2,6-Dichloro-3-iodo-4-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD12827835
• PubChem SID: 162049810
• PubChem CID: 45588363

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.21081
• LogD (pH = 7.4): 4.21081
• Log P: 4.21081
• Molar Refractivity: 54.9695 cm^3
• Polarizability: 20.500006 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 63 - 64 °C @ 0.02 mm Hg; 63-64@0.02°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 94%; 94% min