2,6-dichloro-4-(trifluoromethyl)pyridine-3-carbaldehyde

• ChemBase ID: 100442
• Molecular Formular: C7H2Cl2F3NO
• Molecular Mass: 243.9980896
• Monoisotopic Mass: 242.94655371
• SMILES: n1c(c(c(cc1Cl)C(F)(F)F)C=O)Cl
• Canonical SMILES: O=Cc1c(Cl)nc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C7H2Cl2F3NO/c8-5-1-4(7(10,11)12)3(2-14)6(9)13-5/h1-2H
• InChIKey: OBHMPLQCNUGZLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-(trifluoromethyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2,6-dichloro-4-(trifluoromethyl)pyridine-3-carbaldehyde
• Synonyms: 2,6-Dichloro-4-(trifluoromethyl)pyridine-3-carboxaldehyde; 2,6-Dichloro-4-(trifluoromethyl)nicotinaldehyde 95%

Database IDs

• MDL Number: MFCD08056286
• PubChem SID: 162087739
• PubChem CID: 26986127

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9943678
• LogD (pH = 7.4): 2.9943678
• Log P: 2.9943678
• Molar Refractivity: 48.191 cm^3
• Polarizability: 16.851307 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant