(4-carboxyphenyl)(chloro)mercury

• ChemBase ID: 91221
• Molecular Formular: C7H5ClHgO2
• Molecular Mass: 357.1564
• Monoisotopic Mass: 357.96845008
• SMILES: [Hg](c1ccc(cc1)C(=O)O)Cl
• Canonical SMILES: Cl[Hg]c1ccc(cc1)C(=O)O
• 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)(chloro)mercury
• IUPAC Traditional name: PCMB; p-chloromercuribenzoic acid
• Synonyms: 4-Chloromercuribenzoic acid; p-Chloromercurybenzoic acid; p-Chloromercuribenzoate; 4-Chloromercuribenzoate; 4-Chloromercuribenzoic acid; 4-(Chloromercurio)benzoic acid; 4-(Hydroxymercuri)benzoic acid; 4-氯苯甲酸汞; 对氯汞苯甲酸; 4-氯汞苯甲酸

Database IDs

• CAS Number: 59-85-8
• EC Number: 200-442-6
• MDL Number: MFCD00002526
• Beilstein Number: 3662892
• PubChem SID: 24278323; 162077925
• PubChem CID: 1730
• CHEBI ID: 28420
• CHEMBL: 575867
• Chemspider ID: 1667
• Wikipedia Title: 4-Chloromercuribenzoic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.8978872
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.55662894
• LogD (pH = 7.4): -2.2289178
• Log P: 1.0526
• Molar Refractivity: 38.8668 cm^3
• Polarizability: 22.044619 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 287 °C (dec.); 287 °C (dec.)(lit.); 287°C

Safety Information

• RTECS: OV8050000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2025
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/27/28-33-50/53; R26/27/28 R33 R50/53
• Safety Statements: 13-28-36-45-60-61; S13 S28 S36 S45 S60 S61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H373-H410
• GHS Precautionary statements: P260-P264-P273-P280-P284-P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2025 6.1/PG 2

Product Information

• Description: cysteine active site modifier
• Linear Formula: ClHgC6H4CO2H

DETAILS

Apollo Scientific Ltd - OR6780T

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

Sigma Aldrich - C5913

Application
Can be used to inhibit some enzymes that require unmodified cysteine residues (e.g., adenylyl cyclase).
包装
5 g in glass bottle