sodium 1-(3-bromophenyl)-1,3-dioxopropan-2-ide

• ChemBase ID: 162917
• Molecular Formular: C9H6BrNaO2
• Molecular Mass: 249.03651
• Monoisotopic Mass: 247.94488571
• SMILES: c1(cccc(c1)C(=O)[CH-]C=O)Br.[Na+]
• Canonical SMILES: O=C[CH-]C(=O)c1cccc(c1)Br.[Na+]
• InChI: InChI=1S/C9H6BrO2.Na/c10-8-3-1-2-7(6-8)9(12)4-5-11;/h1-6H;/q-1;+1
• InChIKey: XOFCJRMCOCKIIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-(3-bromophenyl)-1,3-dioxopropan-2-ide
• IUPAC Traditional name: sodium 1-(3-bromophenyl)-1,3-dioxopropan-2-ide
• Synonyms: 3-Bromo-β-oxo-benzenepropanal Sodium Salt

Database IDs

• CAS Number: 933054-29-6
• PubChem SID: 162257052
• PubChem CID: 46780900

CALCULATED PROPERTIES

• Molar Refractivity: 48.2719 cm^3
• Polarizability: 18.738634 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.9773407
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0318146
• LogD (pH = 7.4): 1.9313657
• Log P: 2.0332582

PROPERTIES

Physical Property

• Solubility: Methanol

DETAILS

Toronto Research Chemicals - B686280

Intermediate in the preparation of Zaleplon