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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
Mercurochrome 220 Soluble
No. 220 sol
Sodium mercurescein
Cinfacromin
Supercromer orto
Mercromina film
Emcerol
Lafircrom
Lapicromo
Brocasept
Cynochrome
Curocromo
Curichrome
Mercuresceine
Mercurichrome
Sodium 2,7-dibromo-4-hydroxymercurifluorescein
Disodium 2,7-dibromo-4-(hydroxymercuri)fluorescein
Planochrome
No. 220 Soluble
Mercurophage
Mercurome
Mercurocol
Mercurochrome
Mercuranine
Merbromin
Gynochrome
Gallochrome
Fluorochrome
Flavurol
DOMF
Disodium 2′,7′-dibromo-4′-(hydroxymercury)fluorescein
2,7-Dibromo-4-hydroxymercurifluoresceine disodium salt
Chromargyre
Aseptichrome
Asceptichrome
Spiro[isobenzofuran-1(3H),9′-[9H]xanthene], mercury deriv.
Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 2′,7′-dibromo-3′,6′-dihydroxy-, mercury complex
Fluorescein, 2′,7′-dibromo-4′-(hydroxymercuri)-, disodium salt
Mercury, (2′,7′-dibromo-3′,6′-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9′-[9H]xanthen]-4′-yl)hydroxy-, disodium salt
Mercury, [2,7-dibromo-9-(o-carboxyphenyl)-6-hydroxy-3-oxo-3H-xanthen-4-yl]hydroxy-, disodium salt
Mercury, (2′,7′-dibromo-3′,6′-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9′-[9H]xanthen]-4′-yl)hydroxy-, sodium salt (1:2)
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 |
