2,3-diiodo-5-(trifluoromethyl)pyridine

• ChemBase ID: 54514
• Molecular Formular: C6H2F3I2N
• Molecular Mass: 398.8909296
• Monoisotopic Mass: 398.82287973
• SMILES: c1(cnc(c(c1)I)I)C(F)(F)F
• Canonical SMILES: Ic1ncc(cc1I)C(F)(F)F
• InChI: InChI=1S/C6H2F3I2N/c7-6(8,9)3-1-4(10)5(11)12-2-3/h1-2H
• InChIKey: VLXFJYJAZSYLCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diiodo-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2,3-diiodo-5-(trifluoromethyl)pyridine
• Synonyms: 2,3-Diiodo-5-(trifluoromethyl)pyridine; 2,3-Diiodo-5-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 1227599-67-8
• MDL Number: MFCD16610880
• PubChem SID: 162059277
• PubChem CID: 50989363

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5238984
• LogD (pH = 7.4): 3.5238984
• Log P: 3.5238984
• Molar Refractivity: 56.3079 cm^3
• Polarizability: 22.070286 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H2F3I2N

DETAILS

Sigma Aldrich - ADE000167

Other Notes
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