2,3-dihydropyridazin-3-one

• ChemBase ID: 65204
• Molecular Formular: C4H4N2O
• Molecular Mass: 96.08736
• Monoisotopic Mass: 96.03236276
• SMILES: c1cn[nH]c(=O)c1
• Canonical SMILES: O=c1cccn[nH]1
• InChI: InChI=1S/C4H4N2O/c7-4-2-1-3-5-6-4/h1-3H,(H,6,7)
• InChIKey: AAILEWXSEQLMNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2H-pyridazin-3-one
• Synonyms: 2H-Pyridazin-3-one; 2,3-dihydropyridazin-3-one; 3(2H)-Pyridazinone; 3(2H)-Pyridazinone; 3-哒嗪酮

Database IDs

• CAS Number: 504-30-3
• MDL Number: MFCD00099605
• Beilstein Number: 106974
• PubChem SID: 24888033; 162030943
• PubChem CID: 68153

CALCULATED PROPERTIES

• Acid pKa: 10.485571
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.55297714
• LogD (pH = 7.4): -0.5532885
• Log P: -0.55297273
• Molar Refractivity: 25.9609 cm^3
• Polarizability: 9.101085 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C; 98-104 °C; 98-104°C
• Hydrophobicity(logP): -0.639

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 95%; 97%; 98%
• Impurities: ≤4% water
• Empirical Formula (Hill Notation): C4H4N2O

DETAILS

Sigma Aldrich - 82685

Packaging
1, 5 g in glass bottle