6-chloro-4-methylpyridine-3-carbaldehyde

• ChemBase ID: 69767
• Molecular Formular: C7H6ClNO
• Molecular Mass: 155.58164
• Monoisotopic Mass: 155.0137915
• SMILES: C(=O)c1c(cc(nc1)Cl)C
• Canonical SMILES: Cc1cc(Cl)ncc1C=O
• InChI: InChI=1S/C7H6ClNO/c1-5-2-7(8)9-3-6(5)4-10/h2-4H,1H3
• InChIKey: GDOVQVRMRKHPNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-methylpyridine-3-carbaldehyde
• IUPAC Traditional name: 6-chloro-4-methylpyridine-3-carbaldehyde
• Synonyms: 6-Chloro-4-methylnicotinaldehyde; 2-Chloro-5-formyl-4-picoline

Database IDs

• CAS Number: 884495-38-9
• MDL Number: MFCD07368881
• PubChem SID: 162035492
• PubChem CID: 21698360

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8057079
• LogD (pH = 7.4): 1.8057188
• Log P: 1.805719
• Molar Refractivity: 41.3924 cm^3
• Polarizability: 15.051622 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%