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

• ChemBase ID: 29809
• Molecular Formular: C6H2ClF4N
• Molecular Mass: 199.5333928
• Monoisotopic Mass: 198.98118963
• SMILES: c1(c(cc(cn1)F)C(F)(F)F)Cl
• Canonical SMILES: Fc1cnc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C6H2ClF4N/c7-5-4(6(9,10)11)1-3(8)2-12-5/h1-2H
• InChIKey: FJFGWJRMKPXMIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11100544
• PubChem SID: 160993116
• PubChem CID: 12919754

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6003456
• LogD (pH = 7.4): 2.6003456
• Log P: 2.6003456
• Molar Refractivity: 35.9573 cm^3
• Polarizability: 12.760563 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: 97%