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Molecule
Mordant Brown 33
CAS: 3618-62-0 · C12H11N5NaO6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3618-62-0
- Molecular Formula
- C12H11N5NaO6S
- Molecular Mass
- 376.31 g/mol
Identifiers
CAS Registry Number
3618-62-0
SMILES
Nc1cc(N)c(S(=O)(=O)O)cc1N=Nc1cc([N+](=O)[O-])ccc1O.[Na]
InChI Key
KQZQBAIBMFILCZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H11N5O6S.Na/c13-7-4-8(14)12(24(21,22)23)5-9(7)15-16-10-3-6(17(19)20)1-2-11(10)18;/h1-5,18H,13-14H2,(H,21,22,23);
Names and Synonyms
- Mordant Brown 33 Common Name
- Benzenesulfonic acid, 2,4-diamino-5-[2-(2-hydroxy-5-nitrophenyl)diazenyl]-, sodium salt (1:1) Synonym
- C.I. Mordant Brown 33 Synonym
- C.I. Mordant Brown 33, monosodium salt Synonym
- Benzenesulfonic acid, 2,4-diamino-5-[(2-hydroxy-5-nitrophenyl)azo]-, monosodium salt Synonym
- Benzenesulfonic acid, 2,4-diamino-5-(2-hydroxy-5-nitrophenylazo)-, sodium salt Synonym
- C.I. 13250 Synonym
- Acid Anthracene Brown RHA Synonym
- Acid Chrome Brown R Synonym
- Acid Chrome Brown RH Synonym
- Acid Leather Brown TV Synonym
- Acid Chrome Brown 2R Synonym
- Alizarine Chrome Brown RH Synonym
- Alizarol Brown RH Synonym
- Anthracene Acid Brown RH Synonym
- Atlantichrome Brown RH Synonym
- Azochromol Brown RH Synonym
- Calcochrome Brown RH Synonym
- Calcochrome Brown RHL Synonym
- Chromacid Fast Brown 2R Synonym
- Chromaven Brown RH Synonym
- Chromazine Brown TV Synonym
- Chrome Brown RH Synonym
- Chrome Brown RHK Synonym
- Chrome Fast Brown 2R Synonym
- Chrome Fast Brown RH Synonym
- Chrome Fast Brown TV Synonym
- Cromal Brown RH Synonym
- Curolite Brown R Synonym
- Dermachrome Brown 2R Synonym
- Diacromo Brown TVR Synonym
- Diadem Chrome Brown RH Synonym
- Diamond Brown RH Synonym
- Diamond Brown RH extra Synonym
- Durochrome Brown RH Synonym
- Eriochrome Brown R Synonym
- Fast Chrome Brown RH Synonym
- Fenakrom Brown RH Synonym
- Hispacrom Brown RH Synonym
- Java Chrome Brown SRN Synonym
- Kayaku Chrome Brown RH Synonym
- Kenachrome Brown RH Synonym
- Lighthouse Chrome Brown RH Synonym
- Magracrom Brown R Synonym
- Mitsui Chrome Brown RH Synonym
- Omega Chrome Brown 2R Synonym
- Pontachrome Brown HN Synonym
- Solochrome Brown RH Synonym
- Solochrome Leather Brown RH Synonym
- Sunchromine Brown RH Synonym
- Telon Chrome Brown R Synonym
- Tertrochrome Brown RH Synonym
- Sodium 2-hydroxy-5-nitro-2,4-diaminoazobenzene-5-sulfonate Synonym
- Mordant Brown 33 Synonym
- Anthracene Brown RH Synonym
- Acid Anthracene Brown RH Synonym
- Omega Chrome Brown 2RI Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.31 g/mol | CAS Common Chemistry |
| 376.3060000000001 g/mol | RDKit | |
| 376.306 g/mol | RDKit | |
| 377.307 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=N(=O)C1=CC=C(O)C(N=NC=2C=C(C(N)=CC2N)S(=O)(=O)O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H11N5O6S.Na/c13-7-4-8(14)12(24(21,22)23)5-9(7)15-16-10-3-6(17(19)20)1-2-11(10)18;/h1-5,18H,13-14H2,(H,21,22,23); | CAS Common Chemistry |
| InChI Key | InChIKey=KQZQBAIBMFILCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Mordant Brown 33 | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 194.49999999999997 Ų | RDKit |
| 194.5 Ų | RDKit | |
| LogP | 1.7460999999999998 | RDKit |
| 1.7461 | RDKit | |
| Molar Refractivity | 89.7726 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 376.032773352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
External Resources
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MW = 376.31 g/mol. Edit any field — others recompute live.
