2-chloro-3-fluoro-6-(trifluoromethyl)pyridine

• ChemBase ID: 61818
• Molecular Formular: C6H2ClF4N
• Molecular Mass: 199.5333928
• Monoisotopic Mass: 198.98118963
• SMILES: c1(c(ccc(n1)C(F)(F)F)F)Cl
• Canonical SMILES: Fc1ccc(nc1Cl)C(F)(F)F
• InChI: InChI=1S/C6H2ClF4N/c7-5-3(8)1-2-4(12-5)6(9,10)11/h1-2H
• InChIKey: KZFWBNYCNMYRIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-fluoro-6-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-chloro-3-fluoro-6-(trifluoromethyl)pyridine
• Synonyms: 2-Chloro-3-fluoro-6-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 1159512-39-6
• MDL Number: MFCD11226610
• PubChem SID: 162027557
• PubChem CID: 45790558

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.986196
• LogD (pH = 7.4): 2.986196
• Log P: 2.986196
• Molar Refractivity: 35.5853 cm^3
• Polarizability: 12.777114 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%