3-chloro-4-methylpyridazine

• ChemBase ID: 88789
• Molecular Formular: C5H5ClN2
• Molecular Mass: 128.5596
• Monoisotopic Mass: 128.01412585
• SMILES: n1nc(c(cc1)C)Cl
• Canonical SMILES: Cc1ccnnc1Cl
• InChI: InChI=1S/C5H5ClN2/c1-4-2-3-7-8-5(4)6/h2-3H,1H3
• InChIKey: JUCXIWZFENGFJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methylpyridazine
• IUPAC Traditional name: 3-chloro-4-methylpyridazine
• Synonyms: 3-Chloro-4-methyl-1,2-diazine; 3-Chloro-4-methylpyridazine

Database IDs

• CAS Number: 68206-04-2
• PubChem SID: 162075695
• PubChem CID: 12440084

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1133447
• LogD (pH = 7.4): 1.1134454
• Log P: 1.1134467
• Molar Refractivity: 34.6717 cm^3
• Polarizability: 12.285255 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant