2-chloro-4,5-bis(trifluoromethyl)pyridine

• ChemBase ID: 29779
• Molecular Formular: C7H2ClF6N
• Molecular Mass: 249.5408992
• Monoisotopic Mass: 248.97799607
• SMILES: c1(cc(c(cn1)C(F)(F)F)C(F)(F)F)Cl
• Canonical SMILES: Clc1ncc(c(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H2ClF6N/c8-5-1-3(6(9,10)11)4(2-15-5)7(12,13)14/h1-2H
• InChIKey: GBZFIEBGHKCVEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,5-bis(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-chloro-4,5-bis(trifluoromethyl)pyridine
• Synonyms: 2-Chloro-4,5-bis-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 109919-25-7
• MDL Number: MFCD00082556
• PubChem SID: 160993086
• PubChem CID: 13851612

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3354914
• LogD (pH = 7.4): 3.3354921
• Log P: 3.3354921
• Molar Refractivity: 41.7146 cm^3
• Polarizability: 14.570617 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%