4,5-dibromo-2,3-dihydropyridazin-3-one

• ChemBase ID: 42113
• Molecular Formular: C4H2Br2N2O
• Molecular Mass: 253.87948
• Monoisotopic Mass: 251.85338669
• SMILES: c1(c(=O)[nH]ncc1Br)Br
• Canonical SMILES: Brc1c(Br)cn[nH]c1=O
• InChI: InChI=1S/C4H2Br2N2O/c5-2-1-7-8-4(9)3(2)6/h1H,(H,8,9)
• InChIKey: AGLQURQNVJVJNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dibromo-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4,5-dibromo-2H-pyridazin-3-one
• Synonyms: 4,5-Dibromo-3(2H)-pyridazinone; 4,5-Dibromo-3(2H)-pyridazinone; 4,5-dibromopyridazin-3(2H)-one; 4,5-二溴-3[2H]-哒嗪酮

Database IDs

• CAS Number: 5788-58-9
• MDL Number: MFCD00023641
• Beilstein Number: 121469
• PubChem SID: 162046876
• PubChem CID: 236181

CALCULATED PROPERTIES

• Acid pKa: 8.127124
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0971076
• LogD (pH = 7.4): 1.0325863
• Log P: 1.0980145
• Molar Refractivity: 41.1795 cm^3
• Polarizability: 15.264307 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C; 231 - 233 °C; 231-233°C; ca 220°C dec.
• Hydrophobicity(logP): 0.887

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%