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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 Mass:
376.31 g/mol
Names and Synonyms:
Mordant Brown 33
Benzenesulfonic acid, 2,4-diamino-5-[2-(2-hydroxy-5-nitrophenyl)diazenyl]-, sodium salt (1:1)
C.I. Mordant Brown 33
C.I. Mordant Brown 33, monosodium salt
Benzenesulfonic acid, 2,4-diamino-5-[(2-hydroxy-5-nitrophenyl)azo]-, monosodium salt
Benzenesulfonic acid, 2,4-diamino-5-(2-hydroxy-5-nitrophenylazo)-, sodium salt
C.I. 13250
Acid Anthracene Brown RHA
Acid Chrome Brown R
Acid Chrome Brown RH
Acid Leather Brown TV
Acid Chrome Brown 2R
Alizarine Chrome Brown RH
Alizarol Brown RH
Anthracene Acid Brown RH
Atlantichrome Brown RH
Azochromol Brown RH
Calcochrome Brown RH
Calcochrome Brown RHL
Chromacid Fast Brown 2R
Chromaven Brown RH
Chromazine Brown TV
Chrome Brown RH
Chrome Brown RHK
Chrome Fast Brown 2R
Chrome Fast Brown RH
Chrome Fast Brown TV
Cromal Brown RH
Curolite Brown R
Dermachrome Brown 2R
Diacromo Brown TVR
Diadem Chrome Brown RH
Diamond Brown RH
Diamond Brown RH extra
Durochrome Brown RH
Eriochrome Brown R
Fast Chrome Brown RH
Fenakrom Brown RH
Hispacrom Brown RH
Java Chrome Brown SRN
Kayaku Chrome Brown RH
Kenachrome Brown RH
Lighthouse Chrome Brown RH
Magracrom Brown R
Mitsui Chrome Brown RH
Omega Chrome Brown 2R
Pontachrome Brown HN
Solochrome Brown RH
Solochrome Leather Brown RH
Sunchromine Brown RH
Telon Chrome Brown R
Tertrochrome Brown RH
Sodium 2-hydroxy-5-nitro-2,4-diaminoazobenzene-5-sulfonate
Mordant Brown 33
Anthracene Brown RH
Acid Anthracene Brown RH
Omega Chrome Brown 2RI
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.31 g/mol | CAS Common Chemistry |
| 376.3060000000001 g/mol | RDKit | |
| 376.032773352 g/mol | RDKit | |
| 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 |
| LogP | 1.7460999999999998 | RDKit |
| Molar Refractivity | 89.7726 | RDKit |
