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

• ChemBase ID: 804340
• Molecular Formular: C6H6Cl2N2O
• Molecular Mass: 193.03064
• Monoisotopic Mass: 191.98571818
• SMILES: n1nc(c(cc1Cl)OC)CCl
• Canonical SMILES: COc1cc(Cl)nnc1CCl
• InChI: InChI=1S/C6H6Cl2N2O/c1-11-5-2-6(8)10-9-4(5)3-7/h2H,3H2,1H3
• InChIKey: SOSFJHKERPAENN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-(chloromethyl)-4-methoxypyridazine
• IUPAC Traditional name: 6-chloro-3-(chloromethyl)-4-methoxypyridazine
• Synonyms: 6-CHLORO-3-CHLOROMETHYL-4-METHOXYPYRIDAZINE

Database IDs

• CAS Number: 679405-87-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1110661
• LogD (pH = 7.4): 1.111068
• Log P: 1.111068
• Molar Refractivity: 45.4384 cm^3
• Polarizability: 16.823006 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%