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Solvent Yellow 93
CAS: 4702-90-3 | C21H18N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4702-90-3
Molecular Formula:
C21H18N4O2
Molecular Mass:
358.40 g/mol
Names and Synonyms:
Solvent Yellow 93
3H-Pyrazol-3-one, 4-[(1,5-dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene)methyl]-2,4-dihydro-5-methyl-2-phenyl-
2-Pyrazolin-5-one, 4,4′-methylidynebis[3-methyl-1-phenyl-
4-[(1,5-Dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene)methyl]-2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one
C.I. 48160
C.I. Solvent Yellow 93
Oplas Yellow 140
Macrolex Yellow 3G
Solvent Yellow 93
Thermoplast Yellow 104
Diaresin Yellow L 3G
Plast Yellow 8000
Kayaset Yellow GN
Sandoplast Yellow 3G
Keyplast Yellow 3G
Solvaperm Yellow 3G
KP Plast Yellow G
Identifiers:
SMILES:
CC1=NN(c2ccccc2)C(=O)C1=CC1C(=O)N(c2ccccc2)N=C1C
InChI:
InChI=1S/C21H18N4O2/c1-14-18(20(26)24(22-14)16-9-5-3-6-10-16)13-19-15(2)23-25(21(19)27)17-11-7-4-8-12-17/h3-13,18H,1-2H3
Key Properties
Melting Point
180 °C
CAS Common Chemistry
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 | 358.40 g/mol | CAS Common Chemistry |
| 358.401 g/mol | RDKit | |
| 358.142975816 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=CC2C(=O)N(N=C2C)C=3C=CC=CC3)C(=NN1C=4C=CC=CC4)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H18N4O2/c1-14-18(20(26)24(22-14)16-9-5-3-6-10-16)13-19-15(2)23-25(21(19)27)17-11-7-4-8-12-17/h3-13,18H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QPAPQRFSPBUJAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180 °C | CAS Common Chemistry |
| Name | Solvent Yellow 93 | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.34 Ų | RDKit |
| LogP | 3.3744000000000023 | RDKit |
| Molar Refractivity | 105.64700000000002 | RDKit |
