1-(pyridazin-3-yl)ethan-1-one

• ChemBase ID: 63221
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: n1c(C(=O)C)cccn1
• Canonical SMILES: CC(=O)c1cccnn1
• InChI: InChI=1S/C6H6N2O/c1-5(9)6-3-2-4-7-8-6/h2-4H,1H3
• InChIKey: FTSKLNSVINAQGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridazin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(pyridazin-3-yl)ethanone
• Synonyms: 1-Pyridazin-3-ylethanone; 1-(pyridazin-3-yl)ethanone

Database IDs

• CAS Number: 1122-63-0
• MDL Number: MFCD13189577
• PubChem SID: 162028960
• PubChem CID: 352755

CALCULATED PROPERTIES

• Acid pKa: 14.372772
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.28070238
• LogD (pH = 7.4): -0.2806988
• Log P: -0.28069872
• Molar Refractivity: 33.7952 cm^3
• Polarizability: 12.300678 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%