3-benzoyl-6-chloropyridazine

• ChemBase ID: 806473
• Molecular Formular: C11H7ClN2O
• Molecular Mass: 218.63908
• Monoisotopic Mass: 218.02469053
• SMILES: C(=O)(c1ccccc1)c1nnc(cc1)Cl
• Canonical SMILES: Clc1ccc(nn1)C(=O)c1ccccc1
• InChI: InChI=1S/C11H7ClN2O/c12-10-7-6-9(13-14-10)11(15)8-4-2-1-3-5-8/h1-7H
• InChIKey: DFUHUTIFOIHZGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-6-chloropyridazine
• IUPAC Traditional name: 3-benzoyl-6-chloropyridazine
• Synonyms: (6-CHLOROPYRIDAZIN-3-YL)(PHENYL)METHANONE

Database IDs

• CAS Number: 146233-32-1

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4452286
• LogD (pH = 7.4): 2.4452286
• Log P: 2.4452286
• Molar Refractivity: 59.834 cm^3
• Polarizability: 22.156141 Å^3
• Polar Surface Area: 42.85 Å^2

PROPERTIES

Product Information

• Purity: 98%