(4-carboxyphenyl)mercuryylium chloride

• ChemBase ID: 164369
• Molecular Formular: C7H5ClHgO2
• Molecular Mass: 357.1564
• Monoisotopic Mass: 357.96845008
• SMILES: c1cc(ccc1[Hg+])C(=O)O.[Cl-]
• Canonical SMILES: OC(=O)c1ccc(cc1)[Hg+].[Cl-]
• InChI: InChI=1S/C7H5O2.ClH.Hg/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);1H;/q;;+1/p-1
• InChIKey: YFZOUMNUDGGHIW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-carboxyphenyl)mercuryylium chloride
• IUPAC Traditional name: (4-carboxyphenyl)mercuryylium chloride
• Synonyms: (4-Carboxyphenyl)chloromercury; 4-Carboxyphenylmercuric Chloride; NSC 32866; p-Chlormercuribenzoic Acid; p-CMB; 4-Chloromercuribenzoic Acid

Database IDs

• CAS Number: 59-85-8
• PubChem SID: 162258504
• PubChem CID: 6044

CALCULATED PROPERTIES

• Acid pKa: 3.039798
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0182393
• LogD (pH = 7.4): -3.1803818
• Log P: 0.4181
• Molar Refractivity: 32.7305 cm^3
• Polarizability: 19.72147 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dilute aqueous Sodium Hydroxide; DMSO
• Apperance: White Solid
• Melting Point: >287°C dec.

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C367800

A useful sulfhydryl reagent that reacts with Histidine 225C, a residue of the NhaA-Na/H Antiporter of Escherichia Coli.

REFERENCES

• Olami, Y. et al.: J. Biol. Chem., 272, 3, 1761 (1997).