pyridazin-1-ium-1-olate

• ChemBase ID: 141472
• Molecular Formular: C4H4N2O
• Molecular Mass: 96.08736
• Monoisotopic Mass: 96.03236276
• SMILES: c1cc[n+](nc1)[O-]
• Canonical SMILES: [O-][n+]1ccccn1
• InChI: InChI=1S/C4H4N2O/c7-6-4-2-1-3-5-6/h1-4H
• InChIKey: GAJBWMUZVXJIBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridazin-1-ium-1-olate
• IUPAC Traditional name: pyridazin-1-ium-1-olate
• Synonyms: Pyridazine 1-oxide; Pyridazine N-oxide; 哒嗪 1-氧化物; 哒嗪 N-氧化物

Database IDs

• CAS Number: 1457-42-7
• MDL Number: MFCD05742416
• PubChem SID: 162235706
• PubChem CID: 137016

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.76237255
• LogD (pH = 7.4): -0.76237255
• Log P: -0.76237255
• Molar Refractivity: 35.5842 cm^3
• Polarizability: 9.050963 Å^3
• Polar Surface Area: 38.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298-305 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H4N2O

DETAILS

Sigma Aldrich - 687642

Application
Coupling partner in Pd-catalyzed direct arylation reactions.1,2
Packaging
1 g in glass bottle
250 mg in glass bottle