5-chloro-2-methylpyridine-3-carbaldehyde

• ChemBase ID: 292919
• Molecular Formular: C7H6ClNO
• Molecular Mass: 155.58164
• Monoisotopic Mass: 155.0137915
• SMILES: O=Cc1c(C)ncc(Cl)c1
• Canonical SMILES: O=Cc1cc(Cl)cnc1C
• InChI: InChI=1S/C7H6ClNO/c1-5-6(4-10)2-7(8)3-9-5/h2-4H,1H3
• InChIKey: ICFQRWWRWCBOTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methylpyridine-3-carbaldehyde
• IUPAC Traditional name: 5-chloro-2-methylpyridine-3-carbaldehyde
• Synonyms: 5-Chloro-2-methylnicotinaldehyde

Database IDs

• CAS Number: 1060814-56-3
• PubChem SID: 180678450
• PubChem CID: 55262965

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2024282
• LogD (pH = 7.4): 1.2034771
• Log P: 1.2034906
• Molar Refractivity: 39.8814 cm^3
• Polarizability: 15.002502 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%