sodium (4-carboxylatophenyl)mercurol

• ChemBase ID: 137059
• Molecular Formular: C7H5HgNaO3
• Molecular Mass: 360.69257
• Monoisotopic Mass: 361.9842813
• SMILES: c1cc(ccc1C(=O)[O-])[Hg]O.[Na+]
• Canonical SMILES: O[Hg]c1ccc(cc1)C(=O)[O-].[Na+]
• InChI: InChI=1S/C7H5O2.Hg.Na.H2O/c8-7(9)6-4-2-1-3-5-6;;;/h2-5H,(H,8,9);;;1H2/q;2*+1;/p-2
• InChIKey: CBELQCYFTSHKPJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (4-carboxylatophenyl)mercurol
• IUPAC Traditional name: sodium (4-carboxylatophenyl)mercurol
• Synonyms: PCMB; 4-(Hydroxymercurio)benzoic acid sodium salt; p-Hydroxymercuribenzoic acid sodium salt; Sodium 4-(hydroxymercurio)benzoate; p-Chloromercuriobenzoate; p-Chloromercuribenzoate; 4-(Hydroxymercuri)benzoic acid sodium salt; 4-(羟基汞)苯甲酸钠; 4-(羟基汞基)苯甲酸 钠盐; 对羟基汞苯甲酸 钠盐; 对羟基汞基苯甲酸钠盐; 4-氯苯甲酸汞 钠盐

Database IDs

• CAS Number: 138-85-2
• EC Number: 205-340-5
• MDL Number: MFCD00002527
• Beilstein Number: 6118796
• PubChem SID: 24879457; 162231324
• PubChem CID: 23667696

CALCULATED PROPERTIES

• Acid pKa: 3.8617046
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7623521
• LogD (pH = 7.4): -3.421009
• Log P: -0.1181
• Molar Refractivity: 46.1322 cm^3
• Polarizability: 20.729202 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ≥300 °C

Safety Information

• RTECS: OV8150000
• 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
• Safety Statements: 13-28-36-45-60-61
• 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; Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2025 6.1/PG 2

Product Information

• Purity: ≥95.0% (Hg)
• Linear Formula: 4-HOHgC6H4CO2Na
• Empirical Formula (Hill Notation): C7H5HgNaO3

DETAILS

Sigma Aldrich - 55540

Other Notes
(Appeared mistaken as p-chloromercuriobenzoate [PCMB] in earlier literature); For the determination of sulfhydryl groups in proteins according to Boyer1; By atomic absorption2; Stopped-flow measurements; G. Castronuovo-Lepore et al.3