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4-[2-(5-Amino-3-Methyl-1-Phenyl-1H-Pyrazol-4-Yl)Diazenyl]-2,5-Dichlorobenzenesulfonic Acid
CAS: 12239-15-5 | C16H13Cl2N5O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
12239-15-5
Molecular Formula:
C16H13Cl2N5O3S
Molecular Mass:
426.29 g/mol
Names and Synonyms:
4-[2-(5-Amino-3-Methyl-1-Phenyl-1H-Pyrazol-4-Yl)Diazenyl]-2,5-Dichlorobenzenesulfonic Acid
Benzenesulfonic acid, 4-[2-(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)diazenyl]-2,5-dichloro-
C.I. Acid Yellow 49
Benzenesulfonic acid, 4-[(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)azo]-2,5-dichloro-
4-[2-(5-Amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)diazenyl]-2,5-dichlorobenzenesulfonic acid
Telon Yellow FGL
Kayanol Yellow NFG
Telon Light Yellow FG
Atanyl Yellow 4NGL
Nylanthrene Brilliant Yellow 4NGL
Supracen Yellow GR
Supracen Yellow GR 200
C.I. 18640
Everacid Yellow NFG
Hispacid Yellow GRL
Fabracid Yellow S 9G
Nylosan Yellow E 4G
Covanyl Yellow FG
Daedo Acid Yellow FGL
Ambinyl Yellow L 4G
Rifa Acid Fast Yellow E-FGL
Egacid Yellow GR
Vilmacid Fast Yellow E 4GK
Acid Yellow GR
Triacid Fast Yellow 4GL
Apollo Nylon Fast Yellow FGL
Eurocen Yellow GR
Acid Fast Yellow NFG
Multacid Yellow GR
Concorde Acid Yellow NFG
Derma Fur Yellow 3G200
Hispalon Yellow B-GRL
Kenamide Yellow KFGL
Everacid Yellow 4NGL
Best Acid Yellow NFG
Acid Yellow 49
Weak Acid Yellow GR
Telon Yellow FG
Nylosan Yellow E 4G200
Identifiers:
SMILES:
Cc1nn(-c2ccccc2)c(N)c1N=Nc1cc(Cl)c(S(=O)(=O)O)cc1Cl
InChI:
InChI=1S/C16H13Cl2N5O3S/c1-9-15(16(19)23(22-9)10-5-3-2-4-6-10)21-20-13-7-12(18)14(8-11(13)17)27(24,25)26/h2-8H,19H2,1H3,(H,24,25,26)
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 | 426.29 g/mol | CAS Common Chemistry |
| 426.2850000000001 g/mol | RDKit | |
| 425.011615636 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C=1C=C(Cl)C(N=NC=2C(=NN(C=3C=CC=CC3)C2N)C)=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C16H13Cl2N5O3S/c1-9-15(16(19)23(22-9)10-5-3-2-4-6-10)21-20-13-7-12(18)14(8-11(13)17)27(24,25)26/h2-8H,19H2,1H3,(H,24,25,26) | CAS Common Chemistry |
| InChI Key | InChIKey=QHVBDWZOQBMLLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[2-(5-Amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)diazenyl]-2,5-dichlorobenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 122.92999999999999 Ų | RDKit |
| LogP | 4.731820000000002 | RDKit |
| Molar Refractivity | 103.16600000000001 | RDKit |
