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Thiomersal
CAS: 54-64-8 | C9H9HgNaO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54-64-8
Molecular Formula:
C9H9HgNaO2S
Molecular Mass:
404.82 g/mol
Names and Synonyms:
Thiomersal
Mercurate(1-), ethyl[2-(mercapto-κS)benzoato(2-)-κO]-, sodium (1:1)
Mercury, ethyl(hydrogen o-mercaptobenzoato)-, sodium salt
Mercurate(1-), ethyl[2-mercaptobenzoato(2-)-O,S]-, sodium
Mercurate(1-), ethyl[2-(mercapto-κS)benzoato(2-)-κO]-, sodium
Benzoic acid, 2-mercapto-, mercury complex
[(o-Carboxyphenyl)thio]ethylmercury sodium salt
Elicide
o-(Ethylmercurithio)benzoic acid sodium salt
Merfamin
Merthiolate
Merthiolate sodium
Mertorgan
SET
Sodium o-(ethylmercurithio)benzoate
Thimerosal
Thimersalate
Thiomersal
Thiomersalate
Merzonin
Mercurothiolate
Nosemack
Sodium 2-(ethylmercurithio)benzoate
Merseptyl
Thiomersalat
Ethylmercurithiosalicylate sodium salt
Sodium merthiolate
Vitaseptol
NSC 4794
Elcide 73
Identifiers:
SMILES:
O=C([O-])c1ccccc1[S-].[CH2-]C.[Hg+2].[Na+]
InChI:
InChI=1S/C7H6O2S.C2H5.Hg.Na/c8-7(9)5-3-1-2-4-6(5)10;1-2;;/h1-4,10H,(H,8,9);1H2,2H3;;/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 | 404.82 g/mol | CAS Common Chemistry |
| 404.8159999999999 g/mol | RDKit | |
| 405.9927378080001 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thiomersal | CAS Common Chemistry |
| Canonical SMILES | [Na+].O=C1[O-][Hg+2]([S-]C=2C=CC=CC12)[CH2-]C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O2S.C2H5.Hg.Na/c8-7(9)5-3-1-2-4-6(5)10;1-2;;/h1-4,10H,(H,8,9);1H2,2H3;;/q;-1;+2;+1/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=SKLIKZFOTSKEKY-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Thimerosal | CAS Common Chemistry |
| Thiomersal | CAS Common Chemistry | |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.129999999999995 Ų | RDKit |
| LogP | -2.2022099999999982 | RDKit |
| Molar Refractivity | 47.43450000000002 | RDKit |
