3-chloro-6-(2-methylphenyl)pyridazine

• ChemBase ID: 77523
• Molecular Formular: C11H9ClN2
• Molecular Mass: 204.65556
• Monoisotopic Mass: 204.04542598
• SMILES: n1nc(ccc1c1c(cccc1)C)Cl
• Canonical SMILES: Clc1ccc(nn1)c1ccccc1C
• InChI: InChI=1S/C11H9ClN2/c1-8-4-2-3-5-9(8)10-6-7-11(12)14-13-10/h2-7H,1H3
• InChIKey: NWOBIVPDWBWZJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(2-methylphenyl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(2-methylphenyl)pyridazine
• Synonyms: 3-Chloro-6-(2-methylphenyl)pyridazine

Database IDs

• CAS Number: 96225-49-9
• MDL Number: MFCD06801336
• PubChem SID: 162042395
• PubChem CID: 13573464

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1465209
• LogD (pH = 7.4): 3.1465223
• Log P: 3.1465223
• Molar Refractivity: 59.4359 cm^3
• Polarizability: 23.218422 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.126

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%