4-chloro-6-fluoropyridine-3-carbaldehyde

• ChemBase ID: 798916
• Molecular Formular: C6H3ClFNO
• Molecular Mass: 159.5455232
• Monoisotopic Mass: 158.98871962
• SMILES: c1(c(cnc(c1)F)C=O)Cl
• Canonical SMILES: Fc1cc(Cl)c(cn1)C=O
• InChI: InChI=1S/C6H3ClFNO/c7-5-1-6(8)9-2-4(5)3-10/h1-3H
• InChIKey: XMZOOEPMKPIEIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-fluoropyridine-3-carbaldehyde
• IUPAC Traditional name: 4-chloro-6-fluoropyridine-3-carbaldehyde
• Synonyms: 4-chloro-6-fluoronicotinaldehyde

Database IDs

• CAS Number: 1256824-38-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.608753
• LogD (pH = 7.4): 1.608753
• Log P: 1.608753
• Molar Refractivity: 36.521 cm^3
• Polarizability: 13.0631275 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%