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Pigment Yellow 191
CAS: 129423-54-7 | C17H15CaClN4O7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
129423-54-7
Molecular Formula:
C17H15CaClN4O7S2
Molecular Mass:
526.99 g/mol
Names and Synonyms:
Pigment Yellow 191
Benzenesulfonic acid, 4-chloro-2-[2-[4,5-dihydro-3-methyl-5-oxo-1-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-5-methyl-, calcium salt (1:1)
Benzenesulfonic acid, 4-chloro-2-[[4,5-dihydro-3-methyl-5-oxo-1-(3-sulfophenyl)-1H-pyrazol-4-yl]azo]-5-methyl-, calcium salt (1:1)
C.I. 18795
C.I. Pigment Yellow 191
Pigment Yellow 191
PV Fast Yellow HGR
Yellow HGR
PY 191
PV Fast Yellow H 2GR
Yellow H 2GR
Identifiers:
SMILES:
CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1N=Nc1cc(Cl)c(C)cc1S(=O)(=O)O.[Ca]
InChI:
InChI=1S/C17H15ClN4O7S2.Ca/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11)30(24,25)26;/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29);
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 | 526.99 g/mol | CAS Common Chemistry |
| 526.9930000000002 g/mol | RDKit | |
| 525.9696594799999 g/mol | RDKit | |
| Canonical SMILES | [Ca].O=C1N(N=C(C)C1N=NC2=CC(Cl)=C(C=C2S(=O)(=O)O)C)C3=CC=CC(=C3)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C17H15ClN4O7S2.Ca/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11)30(24,25)26;/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29); | CAS Common Chemistry |
| InChI Key | InChIKey=RYPCWUSNYYUKLG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pigment Yellow 191 | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 166.12999999999997 Ų | RDKit |
| LogP | 2.6360200000000003 | RDKit |
| Molar Refractivity | 116.91320000000003 | RDKit |
