4-chloro-5-methylpyridine-2-carbaldehyde

• ChemBase ID: 814940
• Molecular Formular: C7H6ClNO
• Molecular Mass: 155.58164
• Monoisotopic Mass: 155.0137915
• SMILES: c1(c(cnc(c1)C=O)C)Cl
• Canonical SMILES: O=Cc1ncc(c(c1)Cl)C
• InChI: InChI=1S/C7H6ClNO/c1-5-3-9-6(4-10)2-7(5)8/h2-4H,1H3
• InChIKey: BPBXZVKVPWXVDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060801-47-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2590704
• LogD (pH = 7.4): 2.2600722
• Log P: 2.2600849
• Molar Refractivity: 39.9459 cm^3
• Polarizability: 14.997922 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%