4-bromopyridine-3-carbaldehyde

• ChemBase ID: 294465
• Molecular Formular: C6H4BrNO
• Molecular Mass: 186.00606
• Monoisotopic Mass: 184.94762575
• SMILES: O=Cc1c(Br)ccnc1
• Canonical SMILES: O=Cc1cnccc1Br
• InChI: InChI=1S/C6H4BrNO/c7-6-1-2-8-3-5(6)4-9/h1-4H
• InChIKey: WKYVGBPCXOPWEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromopyridine-3-carbaldehyde
• IUPAC Traditional name: 4-bromopyridine-3-carbaldehyde
• Synonyms: 4-Bromonicotinaldehyde; 4-BROMO-3-FORMYLPYRIDINE

Database IDs

• CAS Number: 154105-64-3
• PubChem SID: 180679996
• PubChem CID: 11116740

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.235991
• LogD (pH = 7.4): 1.2368178
• Log P: 1.2368283
• Molar Refractivity: 38.1079 cm^3
• Polarizability: 14.258819 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%