2-chloro-5-methylpyridine-4-carbaldehyde

• ChemBase ID: 814941
• Molecular Formular: C7H6ClNO
• Molecular Mass: 155.58164
• Monoisotopic Mass: 155.0137915
• SMILES: c1(cc(ncc1C)Cl)C=O
• Canonical SMILES: O=Cc1cc(Cl)ncc1C
• InChI: InChI=1S/C7H6ClNO/c1-5-3-9-7(8)2-6(5)4-10/h2-4H,1H3
• InChIKey: GMLFOWPNCCMIFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methylpyridine-4-carbaldehyde
• IUPAC Traditional name: 2-chloro-5-methylpyridine-4-carbaldehyde
• Synonyms: 2-chloro-5-methylisonicotinaldehyde

Database IDs

• CAS Number: 1060801-49-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8057183
• LogD (pH = 7.4): 1.805719
• Log P: 1.805719
• Molar Refractivity: 41.3924 cm^3
• Polarizability: 15.048478 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%