6-chloro-3-(chloromethyl)-4-methylpyridazine

• ChemBase ID: 78530
• Molecular Formular: C6H6Cl2N2
• Molecular Mass: 177.03124
• Monoisotopic Mass: 175.99080356
• SMILES: n1nc(c(cc1Cl)C)CCl
• Canonical SMILES: ClCc1nnc(cc1C)Cl
• InChI: InChI=1S/C6H6Cl2N2/c1-4-2-6(8)10-9-5(4)3-7/h2H,3H2,1H3
• InChIKey: SOQGHMNBZNYCBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-(chloromethyl)-4-methylpyridazine
• IUPAC Traditional name: 6-chloro-3-(chloromethyl)-4-methylpyridazine
• Synonyms: 6-Chloro-3-(chloromethyl)-4-methylpyridazine

Database IDs

• PubChem SID: 162104439
• PubChem CID: 51341970

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7821591
• LogD (pH = 7.4): 1.7821606
• Log P: 1.7821606
• Molar Refractivity: 44.0164 cm^3
• Polarizability: 16.003864 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant