3-chloro-6-(3-methoxyphenyl)pyridazine

• ChemBase ID: 77533
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: n1nc(ccc1c1cc(ccc1)OC)Cl
• Canonical SMILES: COc1cccc(c1)c1ccc(nn1)Cl
• InChI: InChI=1S/C11H9ClN2O/c1-15-9-4-2-3-8(7-9)10-5-6-11(12)14-13-10/h2-7H,1H3
• InChIKey: SHTCMUJFWBYWLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(3-methoxyphenyl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(3-methoxyphenyl)pyridazine
• Synonyms: 3-Chloro-6-(3-methoxyphenyl)pyridazine

Database IDs

• CAS Number: 76970-14-4
• MDL Number: MFCD06801342
• PubChem SID: 162042405
• PubChem CID: 12726812

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4754276
• LogD (pH = 7.4): 2.4754298
• Log P: 2.4754298
• Molar Refractivity: 60.8579 cm^3
• Polarizability: 23.955606 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-99°C
• Partition Coefficient: 3.823

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%