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Reactive Yellow 2
CAS: 50662-99-2 | C25H18Cl3N9Na3O10S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50662-99-2
Molecular Formula:
C25H18Cl3N9Na3O10S3
Molecular Mass:
876.00 g/mol
Names and Synonyms:
Reactive Yellow 2
Benzenesulfonic acid, 4-[[4-chloro-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[1-(2,5-dichloro-4-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-, sodium salt (1:3)
Benzenesulfonic acid, 4-[[4-chloro-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-[[1-(2,5-dichloro-4-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]-, trisodium salt
Ostazin Brilliant Yellow H 5G
C.I. Reactive Yellow 2
Procion Brilliant Yellow H 5G
Procion Yellow H 5G
Cibacron Brilliant Yellow 3G-P
Sumifix Brilliant Yellow H 3G
Ostazin Yellow H 5G
Xiron Brilliant Yellow 3G-HD
Helaktyn Yellow D 5GN
Kayacion Yellow P 5G
Cibacron Yellow 3G
Reactive Yellow 2
Kayacion Yellow P 5G Liquid 20
Kayacion Yellow P 5G Liquid 33
Reactive Yellow M 3GP
Procion Yellow P 5GN
C.I. 18972
Reactive Yellow K 6G
Reactive Flavine Yellow K 6G
Yellow P 5G
Procion Golden Yellow H 5G
KP Cion Yellow P-V
Identifiers:
SMILES:
CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1N=Nc1cc(N=c2nc(Nc3ccc(S(=O)(=O)O)cc3)nc(Cl)[nH]2)ccc1S(=O)(=O)O.[Na].[Na].[Na]
InChI:
InChI=1S/C25H18Cl3N9O10S3.3Na/c1-11-21(22(38)37(36-11)18-9-16(27)20(10-15(18)26)50(45,46)47)35-34-17-8-13(4-7-19(17)49(42,43)44)30-25-32-23(28)31-24(33-25)29-12-2-5-14(6-3-12)48(39,40)41;;;/h2-10,21H,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,29,30,31,32,33);;;
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 | 876.00 g/mol | CAS Common Chemistry |
| 876.0020000000003 g/mol | RDKit | |
| 873.9097416560003 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2S(=O)(=O)O)NC=3N=C(Cl)N=C(N3)NC4=CC=C(C=C4)S(=O)(=O)O)C5=CC(Cl)=C(C=C5Cl)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C25H18Cl3N9O10S3.3Na/c1-11-21(22(38)37(36-11)18-9-16(27)20(10-15(18)26)50(45,46)47)35-34-17-8-13(4-7-19(17)49(42,43)44)30-25-32-23(28)31-24(33-25)29-12-2-5-14(6-3-12)48(39,40)41;;;/h2-10,21H,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,29,30,31,32,33);;; | CAS Common Chemistry |
| InChI Key | InChIKey=VCNXEWLLRRIDNQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Reactive Yellow 2 | CAS Common Chemistry |
| Heavy Atom Count | 53 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 286.46 Ų | RDKit |
| LogP | 3.2136000000000005 | RDKit |
| Molar Refractivity | 194.84919999999985 | RDKit |
