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1-(2,4,6-Trichlorophenyl)-3-Amino-5-Pyrazolone
CAS: 27241-31-2 | C9H6Cl3N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27241-31-2
Molecular Formula:
C9H6Cl3N3O
Molecular Mass:
278.53 g/mol
Names and Synonyms:
1-(2,4,6-Trichlorophenyl)-3-Amino-5-Pyrazolone
3H-Pyrazol-3-one, 5-amino-2,4-dihydro-2-(2,4,6-trichlorophenyl)-
2-Pyrazolin-5-one, 3-amino-1-(2,4,6-trichlorophenyl)-
5-Amino-2,4-dihydro-2-(2,4,6-trichlorophenyl)-3H-pyrazol-3-one
1-(2,4,6-Trichlorophenyl)-3-anilinopyrazolone
1-(2,4,6-Trichlorophenyl)-3-amino-2-pyrazoline-5-one
1-(2,4,6-Trichlorophenyl)-3-amino-5-pyrazolone
NSC 113482
3-Amino-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-5-one
3-Amino-1-(2,4,6-trichlorophenyl)-2-pyrazolin-5-one
Identifiers:
SMILES:
N=C1CC(=O)N(c2c(Cl)cc(Cl)cc2Cl)N1
InChI:
InChI=1S/C9H6Cl3N3O/c10-4-1-5(11)9(6(12)2-4)15-8(16)3-7(13)14-15/h1-2H,3H2,(H2,13,14)
Key Properties
Melting Point
222-224 °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 |
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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 | 278.53 g/mol | CAS Common Chemistry |
| 278.52599999999995 g/mol | RDKit | |
| 276.95764485200004 g/mol | RDKit | |
| Canonical SMILES | O=C1N(N=C(N)C1)C=2C(Cl)=CC(Cl)=CC2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C9H6Cl3N3O/c10-4-1-5(11)9(6(12)2-4)15-8(16)3-7(13)14-15/h1-2H,3H2,(H2,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=FOGGKKWSFIESMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 222-224 °C | CAS Common Chemistry |
| Name | 1-(2,4,6-Trichlorophenyl)-3-amino-5-pyrazolone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.190000000000005 Ų | RDKit |
| LogP | 2.8653700000000004 | RDKit |
| Molar Refractivity | 64.43740000000001 | RDKit |
