4-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]benzaldehyde

• ChemBase ID: 54021
• Molecular Formular: C13H7ClF3NO
• Molecular Mass: 285.6489896
• Monoisotopic Mass: 285.01682619
• SMILES: c1c(nc(cc1C(F)(F)F)c1ccc(cc1)C=O)Cl
• Canonical SMILES: O=Cc1ccc(cc1)c1nc(Cl)cc(c1)C(F)(F)F
• InChI: InChI=1S/C13H7ClF3NO/c14-12-6-10(13(15,16)17)5-11(18-12)9-3-1-8(7-19)2-4-9/h1-7H
• InChIKey: XKVJJQJBASWFKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]benzaldehyde
• IUPAC Traditional name: 4-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]benzaldehyde
• Synonyms: 4-(6-Chloro-4-trifluoromethyl-pyridin-2-yl)-benzaldehyde

Database IDs

• MDL Number: MFCD18384849
• PubChem SID: 162058784
• PubChem CID: 56604564

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.20322
• LogD (pH = 7.4): 4.203222
• Log P: 4.203222
• Molar Refractivity: 67.0891 cm^3
• Polarizability: 25.266512 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%