4-chloro-6-formylpyridine-3-carbonitrile

• ChemBase ID: 815010
• Molecular Formular: C7H3ClN2O
• Molecular Mass: 166.56452
• Monoisotopic Mass: 165.99339041
• SMILES: c1(c(cnc(c1)C=O)C#N)Cl
• Canonical SMILES: O=Cc1ncc(c(c1)Cl)C#N
• InChI: InChI=1S/C7H3ClN2O/c8-7-1-6(4-11)10-3-5(7)2-9/h1,3-4H
• InChIKey: GFJXZSFOAKDRDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-formylpyridine-3-carbonitrile
• IUPAC Traditional name: 4-chloro-6-formylpyridine-3-carbonitrile
• Synonyms: 4-chloro-6-formylnicotinonitrile

Database IDs

• CAS Number: 1060802-58-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6027596
• LogD (pH = 7.4): 1.6027597
• Log P: 1.6027597
• Molar Refractivity: 40.6263 cm^3
• Polarizability: 15.125204 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%