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

• ChemBase ID: 54460
• Molecular Formular: C6H2ClF3IN
• Molecular Mass: 307.4394596
• Monoisotopic Mass: 306.88725941
• SMILES: c1(cnc(c(c1)I)Cl)C(F)(F)F
• Canonical SMILES: Clc1ncc(cc1I)C(F)(F)F
• InChI: InChI=1S/C6H2ClF3IN/c7-5-4(11)1-3(2-12-5)6(8,9)10/h1-2H
• InChIKey: ARJOLVRUWVHCRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 505084-56-0
• MDL Number: MFCD08741352
• PubChem SID: 162059223
• PubChem CID: 10990462

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.386588
• LogD (pH = 7.4): 3.386588
• Log P: 3.386588
• Molar Refractivity: 49.1034 cm^3
• Polarizability: 18.420723 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H2ClF3IN

DETAILS

Sigma Aldrich - ADE000146

Other Notes
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