4-(6-chloropyridazin-3-yl)benzaldehyde

• ChemBase ID: 66368
• Molecular Formular: C11H7ClN2O
• Molecular Mass: 218.63908
• Monoisotopic Mass: 218.02469053
• SMILES: C(=O)c1ccc(cc1)c1ccc(nn1)Cl
• Canonical SMILES: O=Cc1ccc(cc1)c1ccc(nn1)Cl
• InChI: InChI=1S/C11H7ClN2O/c12-11-6-5-10(13-14-11)9-3-1-8(7-15)2-4-9/h1-7H
• InChIKey: ONXNMPPQTHFGTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-chloropyridazin-3-yl)benzaldehyde
• IUPAC Traditional name: 4-(6-chloropyridazin-3-yl)benzaldehyde
• Synonyms: 4-(6-Chloropyridazin-3-yl)benzaldehyde

Database IDs

• CAS Number: 914349-19-2
• MDL Number: MFCD05864739
• PubChem SID: 162032106
• PubChem CID: 45036837

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3456013
• LogD (pH = 7.4): 2.3456032
• Log P: 2.3456032
• Molar Refractivity: 60.9787 cm^3
• Polarizability: 23.331383 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%