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

• ChemBase ID: 52733
• Molecular Formular: C6H2ClF3IN
• Molecular Mass: 307.4394596
• Monoisotopic Mass: 306.88725941
• SMILES: c1(cnc(c(c1)C(F)(F)F)Cl)I
• Canonical SMILES: Ic1cnc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C6H2ClF3IN/c7-5-4(6(8,9)10)1-3(11)2-12-5/h1-2H
• InChIKey: KUASPTUGCBGXAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 887707-25-7
• MDL Number: MFCD12024302
• PubChem SID: 162057496
• PubChem CID: 11500513

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: 18.41743 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: 95%; 95+%