2-chloro-3,6-bis(trifluoromethyl)pyridine

• ChemBase ID: 29813
• Molecular Formular: C7H2ClF6N
• Molecular Mass: 249.5408992
• Monoisotopic Mass: 248.97799607
• SMILES: c1(c(ccc(n1)C(F)(F)F)C(F)(F)F)Cl
• Canonical SMILES: Clc1nc(ccc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H2ClF6N/c8-5-3(6(9,10)11)1-2-4(15-5)7(12,13)14/h1-2H
• InChIKey: LXMMRMHPZYGFIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3,6-bis(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-chloro-3,6-bis(trifluoromethyl)pyridine
• Synonyms: 3,6-Bis(trifluoromethyl)-2-chloropyridine

Database IDs

• CAS Number: 175136-26-2
• MDL Number: MFCD00128907
• PubChem SID: 160993120
• PubChem CID: 20623520

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7213426
• LogD (pH = 7.4): 3.7213426
• Log P: 3.7213426
• Molar Refractivity: 41.3426 cm^3
• Polarizability: 14.584952 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%