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

• ChemBase ID: 815114
• Molecular Formular: C7H3BrF3NO
• Molecular Mass: 254.0040296
• Monoisotopic Mass: 252.93501038
• SMILES: c1(cc(nc(c1)C=O)Br)C(F)(F)F
• Canonical SMILES: O=Cc1nc(Br)cc(c1)C(F)(F)F
• InChI: InChI=1S/C7H3BrF3NO/c8-6-2-4(7(9,10)11)1-5(3-13)12-6/h1-3H
• InChIKey: IWPWDTDZEBKCAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 488850-67-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9947414
• LogD (pH = 7.4): 2.994742
• Log P: 2.994742
• Molar Refractivity: 44.5386 cm^3
• Polarizability: 15.965332 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%