4-chloro-2,6-bis(trifluoromethyl)pyridine

• ChemBase ID: 51731
• Molecular Formular: C7H2ClF6N
• Molecular Mass: 249.5408992
• Monoisotopic Mass: 248.97799607
• SMILES: n1c(C(F)(F)F)cc(cc1C(F)(F)F)Cl
• Canonical SMILES: Clc1cc(nc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H2ClF6N/c8-3-1-4(6(9,10)11)15-5(2-3)7(12,13)14/h1-2H
• InChIKey: MSOZLDZXHTVESQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,6-bis(trifluoromethyl)pyridine
• IUPAC Traditional name: 4-chloro-2,6-bis(trifluoromethyl)pyridine
• Synonyms: 4-Chloro-2,6-bis(trifluoromethyl)pyridine; 2,6-Bis(trifluoromethyl)-4-chloropyridine

Database IDs

• CAS Number: 81269-96-7
• MDL Number: MFCD00082558
• PubChem SID: 162056494
• PubChem CID: 12945236

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8870156
• LogD (pH = 7.4): 3.8870156
• Log P: 3.8870156
• Molar Refractivity: 39.9093 cm^3
• Polarizability: 14.532506 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59 °C

Safety Information

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

Product Information

• Purity: >95%; 98%