2-bromo-6-(trifluoromethyl)pyridine-4-carbaldehyde

• ChemBase ID: 814817
• Molecular Formular: C7H3BrF3NO
• Molecular Mass: 254.0040296
• Monoisotopic Mass: 252.93501038
• SMILES: c1(cc(nc(c1)C(F)(F)F)Br)C=O
• Canonical SMILES: O=Cc1cc(Br)nc(c1)C(F)(F)F
• InChI: InChI=1S/C7H3BrF3NO/c8-6-2-4(3-13)1-5(12-6)7(9,10)11/h1-3H
• InChIKey: FMPYHEPJLCCCIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-(trifluoromethyl)pyridine-4-carbaldehyde
• IUPAC Traditional name: 2-bromo-6-(trifluoromethyl)pyridine-4-carbaldehyde
• Synonyms: 2-bromo-6-(trifluoromethyl)isonicotinaldehyde

Database IDs

• CAS Number: 1060810-62-9

CALCULATED PROPERTIES

• Log P: 2.7060492
• Molar Refractivity: 44.5518 cm^3
• Polarizability: 15.965036 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7060492
• LogD (pH = 7.4): 2.7060492

PROPERTIES

Product Information

• Purity: 98%