6-(4-bromophenyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 144807
• Molecular Formular: C10H9BrN2O
• Molecular Mass: 253.09526
• Monoisotopic Mass: 251.98982492
• SMILES: c1cc(ccc1C1=NNC(=O)CC1)Br
• Canonical SMILES: O=C1CCC(=NN1)c1ccc(cc1)Br
• InChI: InChI=1S/C10H9BrN2O/c11-8-3-1-7(2-4-8)9-5-6-10(14)13-12-9/h1-4H,5-6H2,(H,13,14)
• InChIKey: CDDNLMGOLYMTSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-bromophenyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-(4-bromophenyl)-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: 6-(4-Bromophenyl)-4,5-dihydro-2H-pyridazin-3-one; 6-(4-Bromophenyl)-4,5-dihydro-3(2H)-pyridazinone; 6-(4-bromophenyl)-2,3,4,5-tetrahydropyridazin-3-one; 6-(4-溴苯基)-4,5-二氢-2H-哒嗪-3-酮; 6-(4-溴苯基)-4,5-二氢-3(2H)-哒嗪酮

Database IDs

• CAS Number: 36725-37-8
• MDL Number: MFCD00203490
• PubChem SID: 24878886; 162239019
• PubChem CID: 689108

CALCULATED PROPERTIES

• Acid pKa: 11.796299
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7710576
• LogD (pH = 7.4): 1.771051
• Log P: 1.7710665
• Molar Refractivity: 57.2562 cm^3
• Polarizability: 21.726408 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-171 °C(lit.); 167-171°C
• Hydrophobicity(logP): 2.806

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C10H9BrN2O

DETAILS

Sigma Aldrich - 546305

Packaging
5, 25 g in glass bottle