3-chloro-6-(3-methylphenyl)pyridazine

• ChemBase ID: 77524
• Molecular Formular: C11H9ClN2
• Molecular Mass: 204.65556
• Monoisotopic Mass: 204.04542598
• SMILES: n1nc(ccc1c1cc(ccc1)C)Cl
• Canonical SMILES: Cc1cccc(c1)c1ccc(nn1)Cl
• InChI: InChI=1S/C11H9ClN2/c1-8-3-2-4-9(7-8)10-5-6-11(12)14-13-10/h2-7H,1H3
• InChIKey: IEIFRHAHAWOUJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66549-34-6
• MDL Number: MFCD06801337
• PubChem SID: 162042396
• PubChem CID: 12449561

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1465197
• LogD (pH = 7.4): 3.1465223
• Log P: 3.1465223
• Molar Refractivity: 59.4359 cm^3
• Polarizability: 23.218452 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-113°C
• Partition Coefficient: 4.165

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%