1-(6-chloropyridazin-3-yl)ethan-1-one

• ChemBase ID: 802490
• Molecular Formular: C6H5ClN2O
• Molecular Mass: 156.5697
• Monoisotopic Mass: 156.00904047
• SMILES: n1nc(ccc1Cl)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(nn1)Cl
• InChI: InChI=1S/C6H5ClN2O/c1-4(10)5-2-3-6(7)9-8-5/h2-3H,1H3
• InChIKey: FSVMLIDYMQRPDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridazin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-chloropyridazin-3-yl)ethanone
• Synonyms: 3-ACETYL-6-CHLOROPYRIDAZINE

Database IDs

• CAS Number: 214701-31-2

CALCULATED PROPERTIES

• Acid pKa: 14.434619
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.54352313
• LogD (pH = 7.4): 0.5435231
• Log P: 0.54352313
• Molar Refractivity: 39.6613 cm^3
• Polarizability: 14.313033 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%