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

• ChemBase ID: 813690
• Molecular Formular: C7H3ClF3NO
• Molecular Mass: 209.5530296
• Monoisotopic Mass: 208.98552606
• SMILES: c1(cc(ncc1Cl)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1cc(ncc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO/c8-5-2-12-6(7(9,10)11)1-4(5)3-13/h1-3H
• InChIKey: FWLOVHZBOXWMOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(trifluoromethyl)pyridine-4-carbaldehyde
• IUPAC Traditional name: 5-chloro-2-(trifluoromethyl)pyridine-4-carbaldehyde
• Synonyms: 5-chloro-2-(trifluoromethyl)isonicotinaldehyde

Database IDs

• CAS Number: 1060810-29-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3358192
• LogD (pH = 7.4): 2.3358192
• Log P: 2.3358192
• Molar Refractivity: 40.8916 cm^3
• Polarizability: 14.738705 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%