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

• ChemBase ID: 815115
• Molecular Formular: C7H3BrF3NO
• Molecular Mass: 254.0040296
• Monoisotopic Mass: 252.93501038
• SMILES: c1(c(cnc(c1)Br)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1cnc(cc1C(F)(F)F)Br
• InChI: InChI=1S/C7H3BrF3NO/c8-6-1-5(7(9,10)11)4(3-13)2-12-6/h1-3H
• InChIKey: HLHLTZUXCXZHEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060805-48-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3201976
• LogD (pH = 7.4): 2.3201988
• Log P: 2.3201988
• Molar Refractivity: 44.9238 cm^3
• Polarizability: 15.962337 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%