2-iodo-6-(trifluoromethyl)pyridine

• ChemBase ID: 68501
• Molecular Formular: C6H3F3IN
• Molecular Mass: 272.9943996
• Monoisotopic Mass: 272.92623176
• SMILES: c1(cccc(n1)I)C(F)(F)F
• Canonical SMILES: Ic1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C6H3F3IN/c7-6(8,9)4-2-1-3-5(10)11-4/h1-3H
• InChIKey: OTYFTJSGVQORLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-6-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-iodo-6-(trifluoromethyl)pyridine
• Synonyms: 2-(Trifluoromethyl)-6-iodopyridine; 2-Iodo-6-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 100366-74-3
• MDL Number: MFCD11100178
• PubChem SID: 162034232
• PubChem CID: 44181859

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9808042
• LogD (pH = 7.4): 2.9808042
• Log P: 2.9808042
• Molar Refractivity: 42.5734 cm^3
• Polarizability: 16.404455 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+%; 98%