disodium [2,7-dibromo-9-(2-carboxylatophenyl)-6-oxido-3-oxo-3H-xanthen-5-yl]mercurol

• ChemBase ID: 128262
• Molecular Formular: C20H8Br2HgNa2O6
• Molecular Mass: 750.65146
• Monoisotopic Mass: 749.81894354
• SMILES: [Na+].[Na+].[O-]C(=O)c1ccccc1c1c2cc(Br)c([O-])c([Hg]O)c2oc2cc(=O)c(Br)cc12
• Canonical SMILES: O[Hg]c1c([O-])c(Br)cc2c1oc1cc(=O)c(cc1c2c1ccccc1C(=O)[O-])Br.[Na+].[Na+]
• InChI: InChI=1S/C20H9Br2O5.Hg.2Na.H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;;;;/h1-7,24H,(H,25,26);;;;1H2/q;3*+1;/p-3
• InChIKey: SQFDQLBYJKFDDO-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [2,7-dibromo-9-(2-carboxylatophenyl)-6-oxido-3-oxo-3H-xanthen-5-yl]mercurol
• IUPAC Traditional name: disodium [2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercurol
• Synonyms: 2′,7′-Dibromo-5′-(hydroxymercurio)fluorescein disodium salt; Merbromin; Mercurochrome; Mercury dibromofluorescein disodium salt; Merbromin

Database IDs

• CAS Number: 129-16-8
• EC Number: 204-933-6
• MDL Number: MFCD00013081
• PubChem SID: 24897134; 24882965; 162222571
• PubChem CID: 441373
• ATC CODE: D08AK04
• Chemspider ID: 10808965
• KEGG ID: D00861
• Wikipedia Title: Merbromin

CALCULATED PROPERTIES

• Acid pKa: 3.6440759
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0040784
• LogD (pH = 7.4): -1.9490166
• Log P: 2.866333
• Molar Refractivity: 142.013 cm^3
• Polarizability: 47.971004 Å^3
• Polar Surface Area: 109.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: dark green solid; green crystalline
• Melting Point: ≥300 °C

Safety Information

• RTECS: LM5250000
• 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 R27 R28 R33 R50 R53
• Safety Statements: 13-28-36-45-60-61; S13 S28 S36 S45 S60 S61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• Main Hazard: Toxic, dangerous for the environment
• GHS Hazard statements: H300-H310-H330-H373-H410
• GHS Precautionary statements: P260-P264-P273-P280-P284-P301 + P310
• Personal Protective Equipment: 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: ≥85.0% (Hg)
• Grade: practical grade; technical
• Empirical Formula (Hill Notation): C20H8Br2HgNa2O6