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Molecule
Mercurate(1-), (4-Carboxylatophenyl)Hydroxy-, Sodium (1:1)
CAS: 138-85-2 · C7H5HgNaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 138-85-2
- Molecular Formula
- C7H5HgNaO3
- Molecular Mass
- 360.69399999999996 g/mol
Identifiers
CAS Registry Number
138-85-2
SMILES
O=C([O-])C1=CC=C=C[CH-]1.[Hg+2].[Na+].[OH-]
InChI Key
VOWWCWFCDNZPJY-UHFFFAOYSA-L
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
Names and Synonyms
- Mercurate(1-), (4-Carboxylatophenyl)Hydroxy-, Sodium (1:1) Synonym
- Mercurate(1-), (4-carboxylatophenyl)hydroxy-, sodium (1:1) Synonym
- Mercury, (p-carboxyphenyl)hydroxy-, monosodium salt Synonym
- Mercurate(1-), (4-carboxylatophenyl)hydroxy-, sodium Synonym
- Sodium p-hydroxymercuribenzoate Synonym
- PHMB Synonym
- Sodium 4-(hydroxymercuri)benzoate Synonym
- NSC 1048 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| 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 |
| Molecular Mass | 360.69399999999996 g/mol | RDKit |
| 361.9842813 g/mol | RDKit | |
| 360.694 g/mol | RDKit | |
| 365.736 g/mol | chempirical lib | |
| 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 |
| -3.5834 | RDKit | |
| Molar Refractivity | 31.978799999999985 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 360.69 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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 = 360.69 g/mol. Edit any field — others recompute live.
