4-iodo-2-(trifluoromethyl)pyridine

• ChemBase ID: 51928
• Molecular Formular: C6H3F3IN
• Molecular Mass: 272.9943996
• Monoisotopic Mass: 272.92623176
• SMILES: c1cnc(cc1I)C(F)(F)F
• Canonical SMILES: FC(c1nccc(c1)I)(F)F
• InChI: InChI=1S/C6H3F3IN/c7-6(8,9)5-3-4(10)1-2-11-5/h1-3H
• InChIKey: OYQSAEIWDLIZHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 4-iodo-2-(trifluoromethyl)pyridine
• Synonyms: 4-Iodo-2-(trifluoromethyl)pyridine; 4-Iodo-2-(trifluoromethyl)pyridine 97%

Database IDs

• CAS Number: 590371-73-6
• MDL Number: MFCD08234939
• PubChem SID: 162056691
• PubChem CID: 23436940

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9482136
• LogD (pH = 7.4): 2.9482167
• Log P: 2.9482167
• Molar Refractivity: 42.8653 cm^3
• Polarizability: 16.331528 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-26°C

Safety Information

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

Product Information

• Purity: 97%