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

• ChemBase ID: 70780
• Molecular Formular: C6H2BrF3IN
• Molecular Mass: 351.8904596
• Monoisotopic Mass: 350.83674373
• SMILES: c1(c(cc(cn1)C(F)(F)F)I)Br
• Canonical SMILES: Brc1ncc(cc1I)C(F)(F)F
• InChI: InChI=1S/C6H2BrF3IN/c7-5-4(11)1-3(2-12-5)6(8,9)10/h1-2H
• InChIKey: GFZKOHHCEWRXBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-iodo-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-bromo-3-iodo-5-(trifluoromethyl)pyridine
• Synonyms: 2-Bromo-3-iodo-5-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 1214323-90-6
• MDL Number: MFCD14702319
• PubChem SID: 162036490
• PubChem CID: 46315206

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.536641
• LogD (pH = 7.4): 3.536641
• Log P: 3.536641
• Molar Refractivity: 51.7023 cm^3
• Polarizability: 19.6545 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+%