(benzoyloxy)mercurio benzoate hydrate

• ChemBase ID: 136752
• Molecular Formular: C14H12HgO5
• Molecular Mass: 460.83208
• Monoisotopic Mass: 462.03911648
• SMILES: c1ccc(cc1)C(=O)O[Hg]OC(=O)c1ccccc1.O
• Canonical SMILES: O=C(c1ccccc1)O[Hg]OC(=O)c1ccccc1.O
• InChI: InChI=1S/2C7H6O2.Hg.H2O/c2*8-7(9)6-4-2-1-3-5-6;;/h2*1-5H,(H,8,9);;1H2/q;;+2;/p-2
• InChIKey: FYZBDVURUZQBKY-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (benzoyloxy)mercurio benzoate hydrate
• IUPAC Traditional name: (benzoyloxy)mercurio benzoate hydrate
• Synonyms: Mercury(II) benzoate hydrate; 苯甲酸汞 水合物

Database IDs

• EC Number: 209-499-1
• MDL Number: MFCD03427104
• PubChem SID: 162231022; 24879039
• PubChem CID: 71309982

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8474
• LogD (pH = 7.4): 3.8474
• Log P: 3.8474
• Molar Refractivity: 64.7732 cm^3
• Polarizability: 32.273457 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder
• Melting Point: 166-167 °C(lit.)

Safety Information

• RTECS: OV7060000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 1631
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/27/28-33-50/53
• Safety Statements: 13-28-36-45-60-61
• RID/ADR: UN 1631 6.1/PG 2

Product Information

• Purity: 99%
• Linear Formula: Hg(OCOC6H5)2 · xH2O

DETAILS

Sigma Aldrich - 548502

Packaging
5, 25 g in glass bottle