4-chloro-5-fluoropyridine-3-carbaldehyde

• ChemBase ID: 814995
• Molecular Formular: C6H3ClFNO
• Molecular Mass: 159.5455232
• Monoisotopic Mass: 158.98871962
• SMILES: c1(c(cncc1F)C=O)Cl
• Canonical SMILES: O=Cc1cncc(c1Cl)F
• InChI: InChI=1S/C6H3ClFNO/c7-6-4(3-10)1-9-2-5(6)8/h1-3H
• InChIKey: BQRNVJRDXKKHRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-fluoropyridine-3-carbaldehyde
• IUPAC Traditional name: 4-chloro-5-fluoropyridine-3-carbaldehyde
• Synonyms: 4-chloro-5-fluoronicotinaldehyde

Database IDs

• CAS Number: 1060802-34-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2148094
• LogD (pH = 7.4): 1.2148222
• Log P: 1.2148223
• Molar Refractivity: 35.5063 cm^3
• Polarizability: 13.083859 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%