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Merbromin
CAS: 129-16-8 | C20H10Br2HgNa2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
129-16-8
Molecular Formula:
C20H10Br2HgNa2O6
Molecular Weight:
752.6720000000003 g/mol
Names and Synonyms:
Merbromin
Common Name
Mercurochrome 220 Soluble
Synonym
No. 220 sol
Synonym
Sodium mercurescein
Synonym
Cinfacromin
Synonym
Supercromer orto
Synonym
Mercromina film
Synonym
Emcerol
Synonym
Lafircrom
Synonym
Lapicromo
Synonym
Brocasept
Synonym
Cynochrome
Synonym
Curocromo
Synonym
Curichrome
Synonym
Mercuresceine
Synonym
Mercurichrome
Synonym
Sodium 2,7-dibromo-4-hydroxymercurifluorescein
Synonym
Disodium 2,7-dibromo-4-(hydroxymercuri)fluorescein
Synonym
Planochrome
Synonym
No. 220 Soluble
Synonym
Mercurophage
Synonym
Mercurome
Synonym
Mercurocol
Synonym
Mercurochrome
Synonym
Mercuranine
Synonym
Merbromin
Synonym
Gynochrome
Synonym
Gallochrome
Synonym
Fluorochrome
Synonym
Flavurol
Synonym
DOMF
Synonym
Disodium 2′,7′-dibromo-4′-(hydroxymercury)fluorescein
Synonym
2,7-Dibromo-4-hydroxymercurifluoresceine disodium salt
Synonym
Chromargyre
Synonym
Aseptichrome
Synonym
Asceptichrome
Synonym
Spiro[isobenzofuran-1(3H),9′-[9H]xanthene], mercury deriv.
Synonym
Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 2′,7′-dibromo-3′,6′-dihydroxy-, mercury complex
Synonym
Fluorescein, 2′,7′-dibromo-4′-(hydroxymercuri)-, disodium salt
Synonym
Mercury, (2′,7′-dibromo-3′,6′-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9′-[9H]xanthen]-4′-yl)hydroxy-, disodium salt
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-, sodium salt (1:2)
Synonym
Identifiers:
SMILES:
O.O=C1OC2(C3=C[C](Br)C(O)=C=C3Oc3cc([O-])c(Br)cc32)c2ccccc21.[Hg+].[Na].[Na]
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 752.67 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Merbromin None | Legacy Database |
| cas-canonical-smile | [Na].O=C1OC2(C3=CC(Br)=C(O)C=C3OC4=C([Hg]O)C(O)=C(Br)C=C42)C=5C=CC=CC15 None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=GAXOOJKEMSZFGJ-UHFFFAOYSA-M None | Legacy Database |
| cas-name | Mercurochrome None | Legacy Database |
| wikipedia-name | Merbromin None | Legacy Database |
| LogP | 2.5318900000000015 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 752.6720000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 751.8345938000001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 31 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 110.32000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 115.39609999999999 | RDKit |