3-[(6-chloropyridazin-3-yl)oxy]benzaldehyde

• ChemBase ID: 60708
• Molecular Formular: C11H7ClN2O2
• Molecular Mass: 234.63848
• Monoisotopic Mass: 234.01960515
• SMILES: n1nc(Cl)ccc1Oc1cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)Oc1ccc(nn1)Cl
• InChI: InChI=1S/C11H7ClN2O2/c12-10-4-5-11(14-13-10)16-9-3-1-2-8(6-9)7-15/h1-7H
• InChIKey: OFIOKZFAVIBYAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-chloropyridazin-3-yl)oxy]benzaldehyde
• IUPAC Traditional name: 3-[(6-chloropyridazin-3-yl)oxy]benzaldehyde
• Synonyms: 3-[(6-Chloropyridazin-3-yl)oxy]benzaldehyde; 3-((6-chloropyridazin-3-yl)oxy)benzaldehyde

Database IDs

• MDL Number: MFCD17430438
• PubChem SID: 162026449
• PubChem CID: 50878106

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4072723
• LogD (pH = 7.4): 2.4072723
• Log P: 2.4072723
• Molar Refractivity: 62.7688 cm^3
• Polarizability: 22.752926 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false