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Molecule
Benzoic Acid, Mercury(2+) Salt (2:1)
CAS: 583-15-3 · C7H6HgO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 583-15-3
- Molecular Formula
- C7H6HgO2
- Molecular Mass
- 322.71299999999997 g/mol
Identifiers
CAS Registry Number
583-15-3
SMILES
O=C(O)c1ccccc1.[Hg]
InChI Key
AINRUFPWSLJTCA-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);
Names and Synonyms
- Benzoic Acid, Mercury(2+) Salt (2:1) Systematic Name
- Benzoic acid, mercury(2+) salt (2:1) Synonym
- Benzoic acid, mercury(2+) salt Synonym
- Mercury benzoate Synonym
- Mercuric benzoate Synonym
- β-Mercuribenzoate Synonym
- Mercury(II) benzoate Synonym
- Mercuribenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | [Hg].O=C(O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9); | CAS Common Chemistry |
| InChI Key | InChIKey=AINRUFPWSLJTCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165 °C | CAS Common Chemistry |
| Name | Benzoic acid, mercury(2+) salt (2:1) | CAS Common Chemistry |
| Molecular Mass | 322.71299999999997 g/mol | RDKit |
| 324.007422432 g/mol | RDKit | |
| 322.713 g/mol | RDKit | |
| 323.723 g/mol | chempirical lib | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.3823 | RDKit |
| Molar Refractivity | 33.4013 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 322.71 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 322.71 g/mol. Edit any field — others recompute live.
