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

• ChemBase ID: 815113
• Molecular Formular: C7H3ClF3NO
• Molecular Mass: 209.5530296
• Monoisotopic Mass: 208.98552606
• SMILES: c1(c(cnc(c1)Cl)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1cnc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C7H3ClF3NO/c8-6-1-5(7(9,10)11)4(3-13)2-12-6/h1-3H
• InChIKey: PAGQSJGQXPGESR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-(trifluoromethyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-chloro-4-(trifluoromethyl)pyridine-3-carbaldehyde
• Synonyms: 6-chloro-4-(trifluoromethyl)nicotinaldehyde

Database IDs

• CAS Number: 1005171-96-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1701455
• LogD (pH = 7.4): 2.170146
• Log P: 2.170146
• Molar Refractivity: 42.3249 cm^3
• Polarizability: 14.767016 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%