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Molecule
Triacid Fast Yellow 4GL
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
Identifiers
CAS Registry Number
12239-15-5
SMILES
Cc1nn(-c2ccccc2)c(N)c1N=Nc1cc(Cl)c(S(=O)(=O)O)cc1Cl
InChI Key
QHVBDWZOQBMLLW-UHFFFAOYSA-N
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)
Names and Synonyms
- Triacid Fast Yellow 4GL Synonym
- 4-[2-(5-Amino-3-Methyl-1-Phenyl-1H-Pyrazol-4-Yl)Diazenyl]-2,5-Dichlorobenzenesulfonic Acid Synonym
- Benzenesulfonic acid, 4-[2-(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)diazenyl]-2,5-dichloro- Synonym
- C.I. Acid Yellow 49 Synonym
- Benzenesulfonic acid, 4-[(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)azo]-2,5-dichloro- Synonym
- 4-[2-(5-Amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)diazenyl]-2,5-dichlorobenzenesulfonic acid Synonym
- Telon Yellow FGL Synonym
- Kayanol Yellow NFG Synonym
- Telon Light Yellow FG Synonym
- Atanyl Yellow 4NGL Synonym
- Nylanthrene Brilliant Yellow 4NGL Synonym
- Supracen Yellow GR Synonym
- Supracen Yellow GR 200 Synonym
- C.I. 18640 Synonym
- Everacid Yellow NFG Synonym
- Hispacid Yellow GRL Synonym
- Fabracid Yellow S 9G Synonym
- Nylosan Yellow E 4G Synonym
- Covanyl Yellow FG Synonym
- Daedo Acid Yellow FGL Synonym
- Ambinyl Yellow L 4G Synonym
- Rifa Acid Fast Yellow E-FGL Synonym
- Egacid Yellow GR Synonym
- Vilmacid Fast Yellow E 4GK Synonym
- Acid Yellow GR Synonym
- Apollo Nylon Fast Yellow FGL Synonym
- Eurocen Yellow GR Synonym
- Acid Fast Yellow NFG Synonym
- Multacid Yellow GR Synonym
- Concorde Acid Yellow NFG Synonym
- Derma Fur Yellow 3G200 Synonym
- Hispalon Yellow B-GRL Synonym
- Kenamide Yellow KFGL Synonym
- Everacid Yellow 4NGL Synonym
- Best Acid Yellow NFG Synonym
- Acid Yellow 49 Synonym
- Weak Acid Yellow GR Synonym
- Telon Yellow FG Synonym
- Nylosan Yellow E 4G200 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 426.29 g/mol | CAS Common Chemistry |
| 426.2850000000001 g/mol | RDKit | |
| 426.285 g/mol | RDKit | |
| 427.28 g/mol | chempirical lib | |
| 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 |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 122.92999999999999 Ų | RDKit |
| 122.93 Ų | RDKit | |
| LogP | 4.731820000000002 | RDKit |
| 4.7318 | RDKit | |
| Molar Refractivity | 103.16600000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| Exact Mass | 425.011615636 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 426.29 g/mol. Edit any field — others recompute live.
