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Molecule
Pigment Yellow 191
CAS: 129423-54-7 · C17H15CaClN4O7S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 129423-54-7
- Molecular Formula
- C17H15CaClN4O7S2
- Molecular Mass
- 526.99 g/mol
Identifiers
CAS Registry Number
129423-54-7
SMILES
CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1N=Nc1cc(Cl)c(C)cc1S(=O)(=O)O.[Ca]
InChI Key
RYPCWUSNYYUKLG-UHFFFAOYSA-N
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);
Names and Synonyms
- Pigment Yellow 191 Synonym
- 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) Synonym
- 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) Synonym
- C.I. 18795 Synonym
- C.I. Pigment Yellow 191 Synonym
- Pigment Yellow 191 Synonym
- PV Fast Yellow HGR Synonym
- Yellow HGR Synonym
- PY 191 Synonym
- PV Fast Yellow H 2GR Synonym
- Yellow H 2GR Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 526.99 g/mol | CAS Common Chemistry |
| 526.9930000000002 g/mol | RDKit | |
| 526.993 g/mol | RDKit | |
| 528.992 g/mol | chempirical lib | |
| 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 |
| 166.13 Ų | RDKit | |
| LogP | 2.6360200000000003 | RDKit |
| 2.636 | RDKit | |
| Molar Refractivity | 116.91320000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 525.9696594799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 526.99 g/mol. Edit any field — others recompute live.
