2-chloro-3-methylpyridine-4-carbaldehyde

• ChemBase ID: 294243
• Molecular Formular: C7H6ClNO
• Molecular Mass: 155.58164
• Monoisotopic Mass: 155.0137915
• SMILES: O=Cc1ccnc(Cl)c1C
• Canonical SMILES: O=Cc1ccnc(c1C)Cl
• InChI: InChI=1S/C7H6ClNO/c1-5-6(4-10)2-3-9-7(5)8/h2-4H,1H3
• InChIKey: NPGGSSOXOVXWEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-methylpyridine-4-carbaldehyde
• IUPAC Traditional name: 2-chloro-3-methylpyridine-4-carbaldehyde
• Synonyms: 2-chloro-3-methylisonicotinaldehyde; 2-CHLORO-3-METHYLPYRIDINE-4-CARBOXALDEHYDE

Database IDs

• CAS Number: 790696-96-7
• PubChem SID: 180679774
• PubChem CID: 34180991

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8057181
• LogD (pH = 7.4): 1.805719
• Log P: 1.805719
• Molar Refractivity: 41.3924 cm^3
• Polarizability: 15.051035 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%