2-chloro-6-(trifluoromethyl)pyridine-3-carbaldehyde

• ChemBase ID: 804251
• Molecular Formular: C7H3ClF3NO
• Molecular Mass: 209.5530296
• Monoisotopic Mass: 208.98552606
• SMILES: c1c(c(nc(c1)C(F)(F)F)Cl)C=O
• Canonical SMILES: O=Cc1ccc(nc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO/c8-6-4(3-13)1-2-5(12-6)7(9,10)11/h1-3H
• InChIKey: XGRYCVUVCDXRIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(trifluoromethyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-6-(trifluoromethyl)pyridine-3-carbaldehyde
• Synonyms: 2-CHLORO-6-(TRIFLUOROMETHYL)NICOTINALDEHYDE

Database IDs

• CAS Number: 944900-06-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5559964
• LogD (pH = 7.4): 2.5559964
• Log P: 2.5559964
• Molar Refractivity: 41.9529 cm^3
• Polarizability: 14.779338 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%