4,4-dibromo-3-methyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 296054
• Molecular Formular: C4H4Br2N2O
• Molecular Mass: 255.89536
• Monoisotopic Mass: 253.86903676
• SMILES: CC1=NNC(=O)C1(Br)Br
• Canonical SMILES: O=C1NN=C(C1(Br)Br)C
• InChI: InChI=1S/C4H4Br2N2O/c1-2-4(5,6)3(9)8-7-2/h1H3,(H,8,9)
• InChIKey: QQQQLBQGDDSBCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dibromo-3-methyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 4,4-dibromo-5-methyl-2H-pyrazol-3-one
• Synonyms: 4,4-Dibromo-2,4-dihydro-5-methyl-3H-pyrazol-3-one; 4,4-Dibromo-3-methyl-2-pyrazolin-5-one; 4,4-二溴-3-甲基-2-吡唑啉-5-酮

Database IDs

• CAS Number: 33549-66-5
• MDL Number: MFCD00015942
• PubChem SID: 180681585
• PubChem CID: 351503

CALCULATED PROPERTIES

• Acid pKa: 11.453337
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3368483
• LogD (pH = 7.4): 1.3368138
• Log P: 1.336849
• Molar Refractivity: 40.4072 cm^3
• Polarizability: 15.515578 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-132°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 98+%