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Mercurate(1-), (4-Carboxylatophenyl)Hydroxy-, Sodium (1:1)
CAS: 138-85-2 | C7H5HgNaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
138-85-2
Molecular Formula:
C7H5HgNaO3
Molecular Mass:
360.69 g/mol
Names and Synonyms:
Mercurate(1-), (4-Carboxylatophenyl)Hydroxy-, Sodium (1:1)
Mercurate(1-), (4-carboxylatophenyl)hydroxy-, sodium (1:1)
Mercury, (p-carboxyphenyl)hydroxy-, monosodium salt
Mercurate(1-), (4-carboxylatophenyl)hydroxy-, sodium
Sodium p-hydroxymercuribenzoate
PHMB
Sodium 4-(hydroxymercuri)benzoate
NSC 1048
Identifiers:
SMILES:
O=C([O-])C1=CC=C=C[CH-]1.[Hg+2].[Na+].[OH-]
InChI:
InChI=1S/C7H5O2.Hg.Na.H2O/c8-7(9)6-4-2-1-3-5-6;;;/h2-5H,(H,8,9);;;1H2/q-1;+2;+1;/p-2
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 | 360.69 g/mol | CAS Common Chemistry |
| 360.69399999999996 g/mol | RDKit | |
| 361.9842813 g/mol | RDKit | |
| Canonical SMILES | [Na+].O=C([O-])C1=CC=[C-]([Hg+2][OH-])C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5O2.Hg.Na.H2O/c8-7(9)6-4-2-1-3-5-6;;;/h2-5H,(H,8,9);;;1H2/q-1;+2;+1;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=VOWWCWFCDNZPJY-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Mercurate(1-), (4-carboxylatophenyl)hydroxy-, sodium (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 70.13 Ų | RDKit |
| LogP | -3.5834099999999998 | RDKit |
| Molar Refractivity | 31.978799999999985 | RDKit |
