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Molecule
Thiomersal
CAS: 54-64-8 · C9H9HgNaO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54-64-8
- Molecular Formula
- C9H9HgNaO2S
- Molecular Mass
- 404.82 g/mol
Identifiers
CAS Registry Number
54-64-8
SMILES
O=C([O-])c1ccccc1[S-].[CH2-]C.[Hg+2].[Na+]
InChI Key
SKLIKZFOTSKEKY-UHFFFAOYSA-L
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
Names and Synonyms
- Thiomersal Common Name
- Mercurate(1-), ethyl[2-(mercapto-κS)benzoato(2-)-κO]-, sodium (1:1) Synonym
- Mercury, ethyl(hydrogen o-mercaptobenzoato)-, sodium salt Synonym
- Mercurate(1-), ethyl[2-mercaptobenzoato(2-)-O,S]-, sodium Synonym
- Mercurate(1-), ethyl[2-(mercapto-κS)benzoato(2-)-κO]-, sodium Synonym
- Benzoic acid, 2-mercapto-, mercury complex Synonym
- [(o-Carboxyphenyl)thio]ethylmercury sodium salt Synonym
- Elicide Synonym
- o-(Ethylmercurithio)benzoic acid sodium salt Synonym
- Merfamin Synonym
- Merthiolate Synonym
- Merthiolate sodium Synonym
- Mertorgan Synonym
- SET Synonym
- Sodium o-(ethylmercurithio)benzoate Synonym
- Thimerosal Synonym
- Thimersalate Synonym
- Thiomersal Synonym
- Thiomersalate Synonym
- Merzonin Synonym
- Mercurothiolate Synonym
- Nosemack Synonym
- Sodium 2-(ethylmercurithio)benzoate Synonym
- Merseptyl Synonym
- Thiomersalat Synonym
- Ethylmercurithiosalicylate sodium salt Synonym
- Sodium merthiolate Synonym
- Vitaseptol Synonym
- NSC 4794 Synonym
- Elcide 73 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.82 g/mol | CAS Common Chemistry |
| 405.9927378080001 g/mol | RDKit | |
| 404.816 g/mol | RDKit | |
| 409.851 g/mol | chempirical lib | |
| 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 |
| 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 |
| 40.13 Ų | RDKit | |
| LogP | -2.2022099999999982 | RDKit |
| -2.2022 | RDKit | |
| Molar Refractivity | 47.43450000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 404.8159999999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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.
External Resources
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MW = 404.82 g/mol. Edit any field — others recompute live.
