2-chloro-4-fluoropyridine-3-carbaldehyde

• ChemBase ID: 815151
• Molecular Formular: C6H3ClFNO
• Molecular Mass: 159.5455232
• Monoisotopic Mass: 158.98871962
• SMILES: c1(c(c(ncc1)Cl)C=O)F
• Canonical SMILES: O=Cc1c(F)ccnc1Cl
• InChI: InChI=1S/C6H3ClFNO/c7-6-4(3-10)5(8)1-2-9-6/h1-3H
• InChIKey: WBANSTMHNJBBMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoropyridine-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-4-fluoropyridine-3-carbaldehyde
• Synonyms: 2-chloro-4-fluoronicotinaldehyde

Database IDs

• CAS Number: 1060809-21-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4349978
• LogD (pH = 7.4): 1.4349995
• Log P: 1.4349995
• Molar Refractivity: 36.5676 cm^3
• Polarizability: 13.115867 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%