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Bismuth Subgallate
CAS: 99-26-3 | C7H5BiO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-26-3
Molecular Formula:
C7H5BiO6
Molecular Mass:
394.09 g/mol
Names and Synonyms:
Bismuth Subgallate
1,3,2-Benzodioxabismole-5-carboxylic acid, 2,7-dihydroxy-
Bismuth subgallate
2,7-Dihydroxy-1,3,2-benzodioxabismole-5-carboxylic acid
Bismuth gallate, basic
Dermatol
Basic bismuth gallate
Devrom
Bismuth(III) subgallate
Identifiers:
SMILES:
O.O=C(O)c1cc([O-])c([O-])c([O-])c1.[Bi+3]
InChI:
InChI=1S/C7H6O5.Bi.H2O/c8-4-1-3(7(11)12)2-5(9)6(4)10;;/h1-2,8-10H,(H,11,12);;1H2/q;+3;/p-3
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 394.09 g/mol | CAS Common Chemistry |
| 394.091 g/mol | RDKit | |
| 393.98901158 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(O)=C2O[Bi](O)OC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O5.Bi.H2O/c8-4-1-3(7(11)12)2-5(9)6(4)10;;/h1-2,8-10H,(H,11,12);;1H2/q;+3;/p-3 | CAS Common Chemistry |
| InChI Key | InChIKey=JAONZGLTYYUPCT-UHFFFAOYSA-K | CAS Common Chemistry |
| Name | Bismuth subgallate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 137.98 Ų | RDKit |
| LogP | -2.5999 | RDKit |
| Molar Refractivity | 41.10710000000002 | RDKit |
