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Molecule
Ellman'S Reagent
CAS: 69-78-3 · C14H8N2O8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 69-78-3
- Molecular Formula
- C14H8N2O8S2
- Molecular Mass
- 396.36 g/mol
Identifiers
CAS Registry Number
69-78-3
SMILES
O=C(O)c1cc(SSc2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-]
InChI Key
KIUMMUBSPKGMOY-UHFFFAOYSA-N
InChI
InChI=1S/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)
Names and Synonyms
- Ellman'S Reagent Common Name
- Benzoic acid, 3,3′-dithiobis[6-nitro- Synonym
- 3,3′-Dithiobis[6-nitrobenzoic acid] Synonym
- 5,5′-Dithiobis[2-nitrobenzoic acid] Synonym
- DTNB Synonym
- Ba 2767 Synonym
- Named reagents and solutions, Ellman's Synonym
- 2,2′-Dinitro-5,5′-dithiodibenzoic acid Synonym
- Ellmans reagent Synonym
- Reagents, Ellman's Synonym
- 3-Carboxy-4-nitrophenyl disulfide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 396.36 g/mol | CAS Common Chemistry |
| 396.3580000000001 g/mol | RDKit | |
| 396.358 g/mol | RDKit | |
| 398.237 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ellman%27s_reagent | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC(SSC2=CC=C(C(=C2)C(=O)O)N(=O)=O)=CC=C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=KIUMMUBSPKGMOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 237-238 °C (decomp) | CAS Common Chemistry |
| Name | 5,5′-Dithiobis[2-nitrobenzoic acid] | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 160.88 Ų | RDKit |
| 176.5 Ų | chempirical lib | |
| LogP | 3.698800000000001 | RDKit |
| 3.6988 | RDKit | |
| Molar Refractivity | 91.82540000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 395.97220721599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 396.36 g/mol. Edit any field — others recompute live.
