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

• ChemBase ID: 68207
• Molecular Formular: C6H2ClF3N2O2
• Molecular Mass: 226.5404896
• Monoisotopic Mass: 225.97568965
• SMILES: c1(c(cc(cn1)C(F)(F)F)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1cc(cnc1Cl)C(F)(F)F
• InChI: InChI=1S/C6H2ClF3N2O2/c7-5-4(12(13)14)1-3(2-11-5)6(8,9)10/h1-2H
• InChIKey: DRPIKFKCAJGTJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 72587-15-6
• MDL Number: MFCD06255171
• PubChem SID: 162033939
• PubChem CID: 4736950

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3976278
• LogD (pH = 7.4): 2.3976278
• Log P: 2.3976278
• Molar Refractivity: 42.0614 cm^3
• Polarizability: 15.0099325 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Keep Cold/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%