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Molecule
Pigment Yellow 168
CAS: 71832-85-4 · C16H13CaClN4O7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71832-85-4
- Molecular Formula
- C16H13CaClN4O7S
- Molecular Mass
- 480.90 g/mol
Identifiers
CAS Registry Number
71832-85-4
SMILES
CC(=O)C(N=Nc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-])C(O)=Nc1ccccc1Cl.[Ca]
InChI Key
VHYMEUSEXOYUAW-UHFFFAOYSA-N
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);
Names and Synonyms
- Pigment Yellow 168 Synonym
- Benzenesulfonic acid, 4-[2-[1-[[(2-chlorophenyl)amino]carbonyl]-2-oxopropyl]diazenyl]-3-nitro-, calcium salt (2:1) Synonym
- Benzenesulfonic acid, 4-[[1-[[(2-chlorophenyl)amino]carbonyl]-2-oxopropyl]azo]-3-nitro-, calcium salt (2:1) Synonym
- C.I. Pigment Yellow 168 Synonym
- C.I. 13960 Synonym
- Pigment Yellow 168 Synonym
- Irgalite Yellow WGP Synonym
- C.I. Pigment Yellow 68 Synonym
- PY 168 Synonym
- Paliotol Yellow K 1070 Synonym
- Yellow K 1070 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 480.90 g/mol | CAS Common Chemistry |
| 480.8990000000001 g/mol | RDKit | |
| 480.899 g/mol | RDKit | |
| 482.905 g/mol | chempirical lib | |
| 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 |
| 3.4436 | RDKit | |
| Molar Refractivity | 108.8258 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 479.981938416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 480.90 g/mol. Edit any field — others recompute live.
