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Molecule
1-(2,4,6-Trichlorophenyl)-3-(2-Chloro-5-Nitroanilino)-5-Pyrazolinone
CAS: 30707-68-7 · C15H8Cl4N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 30707-68-7
- Molecular Formula
- C15H8Cl4N4O3
- Molecular Mass
- 434.07 g/mol
Identifiers
CAS Registry Number
30707-68-7
SMILES
O=C1CC(=Nc2cc([N+](=O)[O-])ccc2Cl)NN1c1c(Cl)cc(Cl)cc1Cl
InChI Key
KONNKNHQEUEYPZ-UHFFFAOYSA-N
InChI
InChI=1S/C15H8Cl4N4O3/c16-7-3-10(18)15(11(19)4-7)22-14(24)6-13(21-22)20-12-5-8(23(25)26)1-2-9(12)17/h1-5H,6H2,(H,20,21)
Names and Synonyms
- 1-(2,4,6-Trichlorophenyl)-3-(2-Chloro-5-Nitroanilino)-5-Pyrazolinone Synonym
- 3H-Pyrazol-3-one, 5-[(2-chloro-5-nitrophenyl)amino]-2,4-dihydro-2-(2,4,6-trichlorophenyl)- Synonym
- 2-Pyrazolin-5-one, 3-(2-chloro-5-nitroanilino)-1-(2,4,6-trichlorophenyl)- Synonym
- 5-[(2-Chloro-5-nitrophenyl)amino]-2,4-dihydro-2-(2,4,6-trichlorophenyl)-3H-pyrazol-3-one Synonym
- 3-(2-Chloro-5-nitroanilino)-1-(2,4,6-trichlorophenyl)pyrazolone Synonym
- 1-(2,4,6-Trichlorophenyl)-3-(2-chloro-5-nitroanilino)-5-pyrazolinone Synonym
- 1-(2′,4′,6′-Trichlorophenyl)-3-(2′-chloro-5′-nitroanilino)-5-pyrazolone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 434.07 g/mol | CAS Common Chemistry |
| 434.06600000000014 g/mol | RDKit | |
| 434.066 g/mol | RDKit | |
| 434.054 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N(N=C(NC2=CC(=CC=C2Cl)N(=O)=O)C1)C=3C(Cl)=CC(Cl)=CC3Cl | CAS Common Chemistry |
| InChI | InChI=1S/C15H8Cl4N4O3/c16-7-3-10(18)15(11(19)4-7)22-14(24)6-13(21-22)20-12-5-8(23(25)26)1-2-9(12)17/h1-5H,6H2,(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=KONNKNHQEUEYPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 274-278 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 1-(2,4,6-Trichlorophenyl)-3-(2-chloro-5-nitroanilino)-5-pyrazolinone | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 87.83999999999999 Ų | RDKit |
| 87.84 Ų | RDKit | |
| 82.77 Ų | chempirical lib | |
| LogP | 5.179900000000002 | RDKit |
| 5.1799 | RDKit | |
| Molar Refractivity | 101.9121 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 431.935050836 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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| 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 = 434.07 g/mol. Edit any field — others recompute live.
