zinc(2+) ion bis(2-hydroxybenzoate) trihydrate

• ChemBase ID: 111590
• Molecular Formular: C14H16O9Zn
• Molecular Mass: 393.65144
• Monoisotopic Mass: 392.00857409
• SMILES: O.O.O.[Zn+2].Oc1ccccc1C(=O)[O-].Oc1ccccc1C(=O)[O-]
• Canonical SMILES: [O-]C(=O)c1ccccc1O.[O-]C(=O)c1ccccc1O.O.O.O.[Zn+2]
• InChI: InChI=1S/2C7H6O3.3H2O.Zn/c2*8-6-4-2-1-3-5(6)7(9)10;;;;/h2*1-4,8H,(H,9,10);3*1H2;/q;;;;;+2/p-2
• InChIKey: VIVYBCKORJTEEV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: zinc(2+) ion bis(2-hydroxybenzoate) trihydrate
• IUPAC Traditional name: zinc, ion (zn2+) trihydrate bis(o-hydroxybenzoate)
• Synonyms: ZINC SALICYLATE

Database IDs

• CAS Number: 16283-36-6
• PubChem SID: 162097093
• PubChem CID: 54741753

CALCULATED PROPERTIES

• Acid pKa: 2.7897391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6725287
• LogD (pH = 7.4): -1.5175761
• Log P: 1.9772635
• Molar Refractivity: 46.1322 cm^3
• Polarizability: 13.208861 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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