2-chloro-5-(trifluoromethyl)pyridine-4-carbaldehyde

• ChemBase ID: 811808
• Molecular Formular: C7H3ClF3NO
• Molecular Mass: 209.5530296
• Monoisotopic Mass: 208.98552606
• SMILES: n1c(cc(c(c1)C(F)(F)F)C=O)Cl
• Canonical SMILES: O=Cc1cc(Cl)ncc1C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO/c8-6-1-4(3-13)5(2-12-6)7(9,10)11/h1-3H
• InChIKey: TUIUCTUSVSDRSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(trifluoromethyl)pyridine-4-carbaldehyde
• IUPAC Traditional name: 2-chloro-5-(trifluoromethyl)pyridine-4-carbaldehyde
• Synonyms: 2-CHLORO-5-(TRIFLUOROMETHYL)-PYRIDINE-4-CARBOXALDEHYDE

Database IDs

• CAS Number: 505084-57-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.170146
• LogD (pH = 7.4): 2.170146
• Log P: 2.170146
• Molar Refractivity: 42.3249 cm^3
• Polarizability: 14.765541 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%