zinc(2+) ion dibenzoate

• ChemBase ID: 111597
• Molecular Formular: C14H10O4Zn
• Molecular Mass: 307.6068
• Monoisotopic Mass: 305.9870508
• SMILES: [Zn+2].[O-]C(=O)c1ccccc1.[O-]C(=O)c1ccccc1
• Canonical SMILES: [O-]C(=O)c1ccccc1.[O-]C(=O)c1ccccc1.[Zn+2]
• InChI: InChI=1S/2C7H6O2.Zn/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2
• InChIKey: JDLYKQWJXAQNNS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: zinc(2+) ion dibenzoate
• IUPAC Traditional name: zinc, ion (zn2+) dibenzoate
• Synonyms: ZINC BENZOATE

Database IDs

• CAS Number: 553-72-0
• PubChem SID: 162096871
• PubChem CID: 160523

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

PROPERTIES

Physical Property

• Melting Point: 210°C

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N)
• Risk Statements: R:15-17-58
• Safety Statements: S:7/8-61