2-chloro-4-(trifluoromethyl)pyridine-3-carbaldehyde

• ChemBase ID: 804252
• Molecular Formular: C7H3ClF3NO
• Molecular Mass: 209.5530296
• Monoisotopic Mass: 208.98552606
• SMILES: c1(c(c(ncc1)Cl)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1c(Cl)nccc1C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO/c8-6-4(3-13)5(1-2-12-6)7(9,10)11/h1-3H
• InChIKey: YXIMMXIGICNTOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(trifluoromethyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-4-(trifluoromethyl)pyridine-3-carbaldehyde
• Synonyms: 2-CHLORO-4-(TRIFLUOROMETHYL)NICOTINALDEHYDE

Database IDs

• CAS Number: 174008-48-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1701448
• LogD (pH = 7.4): 2.170146
• Log P: 2.170146
• Molar Refractivity: 42.3249 cm^3
• Polarizability: 14.776491 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%