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Molecule
Merbromin
CAS: 129-16-8 · C20H10Br2HgNa2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 129-16-8
- Molecular Formula
- C20H10Br2HgNa2O6
- Molecular Mass
- 752.67 g/mol
Identifiers
CAS Registry Number
129-16-8
SMILES
O.O=C1OC2(C3=C[C](Br)C(O)=C=C3Oc3cc([O-])c(Br)cc32)c2ccccc21.[Hg+].[Na].[Na]
InChI Key
GAXOOJKEMSZFGJ-UHFFFAOYSA-M
InChI
InChI=1S/C20H9Br2O5.Hg.2Na.H2O/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20;;;;/h1-7,23-24H;;;;1H2/q;+1;;;/p-1
Names and Synonyms
- Merbromin Common Name
- Mercury, (2′,7′-dibromo-3′,6′-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9′-[9H]xanthen]-4′-yl)hydroxy-, sodium salt (1:2) Synonym
- Mercury, [2,7-dibromo-9-(o-carboxyphenyl)-6-hydroxy-3-oxo-3H-xanthen-4-yl]hydroxy-, disodium salt Synonym
- Mercury, (2′,7′-dibromo-3′,6′-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9′-[9H]xanthen]-4′-yl)hydroxy-, disodium salt Synonym
- Fluorescein, 2′,7′-dibromo-4′-(hydroxymercuri)-, disodium salt Synonym
- Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 2′,7′-dibromo-3′,6′-dihydroxy-, mercury complex Synonym
- Spiro[isobenzofuran-1(3H),9′-[9H]xanthene], mercury deriv. Synonym
- Asceptichrome Synonym
- Aseptichrome Synonym
- Chromargyre Synonym
- 2,7-Dibromo-4-hydroxymercurifluoresceine disodium salt Synonym
- Disodium 2′,7′-dibromo-4′-(hydroxymercury)fluorescein Synonym
- DOMF Synonym
- Flavurol Synonym
- Fluorochrome Synonym
- Gallochrome Synonym
- Gynochrome Synonym
- Merbromin Synonym
- Mercuranine Synonym
- Mercurochrome Synonym
- Mercurocol Synonym
- Mercurome Synonym
- Mercurophage Synonym
- No. 220 Soluble Synonym
- Planochrome Synonym
- Disodium 2,7-dibromo-4-(hydroxymercuri)fluorescein Synonym
- Sodium 2,7-dibromo-4-hydroxymercurifluorescein Synonym
- Mercurichrome Synonym
- Mercuresceine Synonym
- Curichrome Synonym
- Curocromo Synonym
- Cynochrome Synonym
- Brocasept Synonym
- Lapicromo Synonym
- Lafircrom Synonym
- Emcerol Synonym
- Mercromina film Synonym
- Supercromer orto Synonym
- Cinfacromin Synonym
- Sodium mercurescein Synonym
- No. 220 sol Synonym
- Mercurochrome 220 Soluble Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 752.67 g/mol | CAS Common Chemistry |
| 752.6720000000003 g/mol | RDKit | |
| 752.672 g/mol | RDKit | |
| 757.714 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Merbromin | CAS Common Chemistry |
| Canonical SMILES | [Na].O=C1OC2(C3=CC(Br)=C(O)C=C3OC4=C([Hg]O)C(O)=C(Br)C=C42)C=5C=CC=CC15 | CAS Common Chemistry |
| InChI | InChI=1S/C20H9Br2O5.Hg.2Na.H2O/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20;;;;/h1-7,23-24H;;;;1H2/q;+1;;;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=GAXOOJKEMSZFGJ-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Mercurochrome | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 110.32000000000001 Ų | RDKit |
| 110.32 Ų | RDKit | |
| LogP | 2.5318900000000015 | RDKit |
| 2.5319 | RDKit | |
| Molar Refractivity | 115.39609999999999 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.05 | RDKit |
| Exact Mass | 751.8345938000001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 752.67 g/mol. Edit any field — others recompute live.
