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Pigment Yellow 168
CAS: 71832-85-4 | C16H13CaClN4O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
71832-85-4
Molecular Formula:
C16H13CaClN4O7S
Molecular Mass:
480.90 g/mol
Names and Synonyms:
Pigment Yellow 168
Benzenesulfonic acid, 4-[2-[1-[[(2-chlorophenyl)amino]carbonyl]-2-oxopropyl]diazenyl]-3-nitro-, calcium salt (2:1)
Benzenesulfonic acid, 4-[[1-[[(2-chlorophenyl)amino]carbonyl]-2-oxopropyl]azo]-3-nitro-, calcium salt (2:1)
C.I. Pigment Yellow 168
C.I. 13960
Pigment Yellow 168
Irgalite Yellow WGP
C.I. Pigment Yellow 68
PY 168
Paliotol Yellow K 1070
Yellow K 1070
Identifiers:
SMILES:
CC(=O)C(N=Nc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-])C(O)=Nc1ccccc1Cl.[Ca]
InChI:
InChI=1S/C16H13ClN4O7S.Ca/c1-9(22)15(16(23)18-12-5-3-2-4-11(12)17)20-19-13-7-6-10(29(26,27)28)8-14(13)21(24)25;/h2-8,15H,1H3,(H,18,23)(H,26,27,28);
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 | 480.90 g/mol | CAS Common Chemistry |
| 480.8990000000001 g/mol | RDKit | |
| 479.981938416 g/mol | RDKit | |
| Canonical SMILES | [Ca].O=C(NC=1C=CC=CC1Cl)C(N=NC2=CC=C(C=C2N(=O)=O)S(=O)(=O)O)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H13ClN4O7S.Ca/c1-9(22)15(16(23)18-12-5-3-2-4-11(12)17)20-19-13-7-6-10(29(26,27)28)8-14(13)21(24)25;/h2-8,15H,1H3,(H,18,23)(H,26,27,28); | CAS Common Chemistry |
| InChI Key | InChIKey=VHYMEUSEXOYUAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pigment Yellow 168 | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 171.89 Ų | RDKit |
| LogP | 3.4436000000000018 | RDKit |
| Molar Refractivity | 108.8258 | RDKit |
