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Molecule
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
Identifiers
CAS Registry Number
4702-90-3
SMILES
CC1=NN(c2ccccc2)C(=O)C1=CC1C(=O)N(c2ccccc2)N=C1C
InChI Key
QPAPQRFSPBUJAU-UHFFFAOYSA-N
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
Names and Synonyms
- Solvent Yellow 93 Common Name
- 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- Synonym
- 2-Pyrazolin-5-one, 4,4′-methylidynebis[3-methyl-1-phenyl- Synonym
- 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 Synonym
- C.I. 48160 Synonym
- C.I. Solvent Yellow 93 Synonym
- Oplas Yellow 140 Synonym
- Macrolex Yellow 3G Synonym
- Solvent Yellow 93 Synonym
- Thermoplast Yellow 104 Synonym
- Diaresin Yellow L 3G Synonym
- Plast Yellow 8000 Synonym
- Kayaset Yellow GN Synonym
- Sandoplast Yellow 3G Synonym
- Keyplast Yellow 3G Synonym
- Solvaperm Yellow 3G Synonym
- KP Plast Yellow G Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.40 g/mol | CAS Common Chemistry |
| 358.401 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 |
| 64.88 Ų | chempirical lib | |
| LogP | 3.3744000000000023 | RDKit |
| 3.3744 | RDKit | |
| Molar Refractivity | 105.64700000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 358.142975816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| 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 = 358.40 g/mol. Edit any field — others recompute live.
