4-chloro-6-(trifluoromethyl)pyridine-2-carbaldehyde

• ChemBase ID: 814813
• Molecular Formular: C7H3ClF3NO
• Molecular Mass: 209.5530296
• Monoisotopic Mass: 208.98552606
• SMILES: c1(cc(nc(c1)C=O)C(F)(F)F)Cl
• Canonical SMILES: O=Cc1cc(Cl)cc(n1)C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO/c8-4-1-5(3-13)12-6(2-4)7(9,10)11/h1-3H
• InChIKey: LLTZPFIEXSIHPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(trifluoromethyl)pyridine-2-carbaldehyde
• IUPAC Traditional name: 4-chloro-6-(trifluoromethyl)pyridine-2-carbaldehyde
• Synonyms: 4-chloro-6-(trifluoromethyl)picolinaldehyde

Database IDs

• CAS Number: 1060807-45-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0103621
• LogD (pH = 7.4): 3.0103624
• Log P: 3.0103624
• Molar Refractivity: 40.5064 cm^3
• Polarizability: 14.72327 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%