magnesium(2+) ion dibenzoate

• ChemBase ID: 107597
• Molecular Formular: C14H10MgO4
• Molecular Mass: 266.5318
• Monoisotopic Mass: 266.0429505
• SMILES: [Mg+2].[O-]C(=O)c1ccccc1.[O-]C(=O)c1ccccc1
• Canonical SMILES: [O-]C(=O)c1ccccc1.[O-]C(=O)c1ccccc1.[Mg+2]
• InChI: InChI=1S/2C7H6O2.Mg/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2
• InChIKey: PJJZFXPJNUVBMR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: magnesium(2+) ion dibenzoate
• IUPAC Traditional name: magnesium(2+) dibenzoate; magnesium(2+) ion dibenzoate
• Synonyms: MAGNESIUM BENZOATE

Database IDs

• CAS Number: 553-70-8
• PubChem SID: 162093668
• PubChem CID: 62371
• Chemspider ID: 56159
• Wikipedia Title: Magnesium_benzoate

CALCULATED PROPERTIES

• Acid pKa: 4.0752335
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.19342963
• LogD (pH = 7.4): -1.4835135
• Log P: 1.6308287
• Molar Refractivity: 44.1513 cm^3
• Polarizability: 12.569108 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204296

MP Biomedicals Rare Chemical collection