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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
Names and Synonyms:
4-Chloromercuribenzoic Acid
Mercurate(1-), (4-carboxylatophenyl)chloro-, hydrogen
Mercury, (p-carboxyphenyl)chloro-
p-Chlormercuribenzoic acid
p-Carboxyphenylmercuric chloride
p-Chloromercuric benzoic acid
4-(Chloromercuri)benzoic acid
p-(Chloromercuri)benzoic acid
(4-Carboxyphenyl)chloromercury
4-Carboxyphenylmercuric chloride
PCMB
NSC 32866
Identifiers:
SMILES:
Cl.O=C([O-])C1=CC=C=C[CH-]1.[Hg+2]
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
Key Properties
Melting Point
273 °C
CAS Common Chemistry
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 | 357.16 g/mol | CAS Common Chemistry |
| 357.158 g/mol | RDKit | |
| 357.96845008 g/mol | RDKit | |
| 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 |
| 4-Chloromercuribenzoic 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 |
| LogP | 0.011189999999999922 | RDKit |
| Molar Refractivity | 37.291000000000004 | RDKit |
