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Molecule
4-Chloromercuribenzoic Acid
CAS: 59-85-8 · C7H5ClHgO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 59-85-8
- Molecular Formula
- C7H5ClHgO2
- Molecular Mass
- 357.16 g/mol
Identifiers
CAS Registry Number
59-85-8
SMILES
Cl.O=C([O-])C1=CC=C=C[CH-]1.[Hg+2]
InChI Key
LWYLSZJDISINGV-UHFFFAOYSA-M
InChI
InChI=1S/C7H5O2.ClH.Hg/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);1H;/q-1;;+2/p-1
Names and Synonyms
- 4-Chloromercuribenzoic Acid Synonym
- Mercurate(1-), (4-carboxylatophenyl)chloro-, hydrogen Synonym
- Mercury, (p-carboxyphenyl)chloro- Synonym
- p-Chlormercuribenzoic acid Synonym
- p-Carboxyphenylmercuric chloride Synonym
- p-Chloromercuric benzoic acid Synonym
- 4-(Chloromercuri)benzoic acid Synonym
- p-(Chloromercuri)benzoic acid Synonym
- (4-Carboxyphenyl)chloromercury Synonym
- 4-Carboxyphenylmercuric chloride Synonym
- PCMB Synonym
- NSC 32866 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 357.16 g/mol | CAS Common Chemistry |
| 357.96845008 g/mol | RDKit | |
| 357.158 g/mol | RDKit | |
| 360.181 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Chloromercuribenzoic_acid | CAS Common Chemistry |
| Canonical SMILES | [H+].O=C([O-])C1=CC=[C-]([Hg+2][Cl-])C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5O2.ClH.Hg/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);1H;/q-1;;+2/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=LWYLSZJDISINGV-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 273 °C | CAS Common Chemistry |
| Name | p-(Chloromercuri)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.129999999999995 Ų | RDKit |
| 40.13 Ų | RDKit | |
| LogP | 0.011189999999999922 | RDKit |
| 0.0112 | RDKit | |
| Molar Refractivity | 37.291000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 357.158 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 357.16 g/mol. Edit any field — others recompute live.
