4-chloro-2-methylpyridine-3-carbaldehyde

• ChemBase ID: 814683
• Molecular Formular: C7H6ClNO
• Molecular Mass: 155.58164
• Monoisotopic Mass: 155.0137915
• SMILES: c1(c(c(ncc1)C)C=O)Cl
• Canonical SMILES: O=Cc1c(Cl)ccnc1C
• InChI: InChI=1S/C7H6ClNO/c1-5-6(4-10)7(8)2-3-9-5/h2-4H,1H3
• InChIKey: HLWQILPVVRCONG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methylpyridine-3-carbaldehyde
• IUPAC Traditional name: 4-chloro-2-methylpyridine-3-carbaldehyde
• Synonyms: 4-chloro-2-methylnicotinaldehyde

Database IDs

• CAS Number: 1060805-88-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1910449
• LogD (pH = 7.4): 1.2033315
• Log P: 1.2034906
• Molar Refractivity: 39.8814 cm^3
• Polarizability: 15.006952 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%