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Mordant Brown 33
CAS: 3618-62-0 | C12H11N5NaO6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3618-62-0
Molecular Formula:
C12H11N5NaO6S
Molecular Weight:
376.3060000000001 g/mol
Names and Synonyms:
Mordant Brown 33
Omega Chrome Brown 2RI
Acid Anthracene Brown RH
Anthracene Brown RH
Mordant Brown 33
Sodium 2-hydroxy-5-nitro-2,4-diaminoazobenzene-5-sulfonate
Tertrochrome Brown RH
Telon Chrome Brown R
Sunchromine Brown RH
Solochrome Leather Brown RH
Solochrome Brown RH
Pontachrome Brown HN
Omega Chrome Brown 2R
Mitsui Chrome Brown RH
Magracrom Brown R
Lighthouse Chrome Brown RH
Kenachrome Brown RH
Kayaku Chrome Brown RH
Java Chrome Brown SRN
Hispacrom Brown RH
Fenakrom Brown RH
Fast Chrome Brown RH
Eriochrome Brown R
Durochrome Brown RH
Diamond Brown RH extra
Diamond Brown RH
Diadem Chrome Brown RH
Diacromo Brown TVR
Dermachrome Brown 2R
Curolite Brown R
Cromal Brown RH
Chrome Fast Brown TV
Chrome Fast Brown RH
Chrome Fast Brown 2R
Chrome Brown RHK
Chrome Brown RH
Chromazine Brown TV
Chromaven Brown RH
Chromacid Fast Brown 2R
Calcochrome Brown RHL
Calcochrome Brown RH
Azochromol Brown RH
Atlantichrome Brown RH
Anthracene Acid Brown RH
Alizarol Brown RH
Alizarine Chrome Brown RH
Acid Chrome Brown 2R
Acid Leather Brown TV
Acid Chrome Brown RH
Acid Chrome Brown R
Acid Anthracene Brown RHA
C.I. 13250
Benzenesulfonic acid, 2,4-diamino-5-(2-hydroxy-5-nitrophenylazo)-, sodium salt
Benzenesulfonic acid, 2,4-diamino-5-[(2-hydroxy-5-nitrophenyl)azo]-, monosodium salt
C.I. Mordant Brown 33, monosodium salt
C.I. Mordant Brown 33
Benzenesulfonic acid, 2,4-diamino-5-[2-(2-hydroxy-5-nitrophenyl)diazenyl]-, sodium salt (1:1)
Identifiers:
SMILES:
Nc1cc(N)c(S(=O)(=O)O)cc1N=Nc1cc([N+](=O)[O-])ccc1O.[Na]
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);
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 376.31 g/mol | Legacy Database |
| cas-canonical-smile | [Na].O=N(=O)C1=CC=C(O)C(N=NC=2C=C(C(N)=CC2N)S(=O)(=O)O)=C1 None | Legacy Database |
| cas-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); None | Legacy Database |
| cas-inchi-key | InChIKey=KQZQBAIBMFILCZ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Mordant Brown 33 None | Legacy Database |
| LogP | 1.7460999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 376.3060000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 376.032773352 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 25 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 9 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 194.49999999999997 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 89.7726 | RDKit |
