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1-(2′,5′-Dichloro-4′-Sulfophenyl)-3-Methyl-5-Pyrazolone
CAS: 84-57-1 | C10H8Cl2N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84-57-1
Molecular Formula:
C10H8Cl2N2O4S
Molecular Mass:
323.16 g/mol
Names and Synonyms:
1-(2′,5′-Dichloro-4′-Sulfophenyl)-3-Methyl-5-Pyrazolone
Benzenesulfonic acid, 2,5-dichloro-4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-
Benzenesulfonic acid, 2,5-dichloro-4-(3-methyl-5-oxo-2-pyrazolin-1-yl)-
2,5-Dichloro-4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulfonic acid
2,5-Dichloro-4-(3-methyl-5-oxo-2-pyrazolin-1-yl)benzenesulfonic acid
1-(2′,5′-Dichloro)phenyl-3-methyl-5-pyrazolone-4′-sulfonic acid
1-(2,5-Dichloro-4-sulfophenyl)-3-methyl-5-pyrazolone
p-(3-Methyl-5-oxo-2-pyrazolin-1-yl)-2,5-dichlorbenzenesulfonic acid
1-(2′,5′-Dichloro-4′-sulfophenyl)-3-methyl-5-pyrazolone
2,5-dichloro-4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulfonic acid
NSC 50666
2,5-Dichloro-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
Identifiers:
SMILES:
CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1
InChI:
InChI=1S/C10H8Cl2N2O4S/c1-5-2-10(15)14(13-5)8-3-7(12)9(4-6(8)11)19(16,17)18/h3-4H,2H2,1H3,(H,16,17,18)
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 | 323.16 g/mol | CAS Common Chemistry |
| 323.1570000000001 g/mol | RDKit | |
| 321.95818309599997 g/mol | RDKit | |
| Canonical SMILES | O=C1N(N=C(C)C1)C2=CC(Cl)=C(C=C2Cl)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H8Cl2N2O4S/c1-5-2-10(15)14(13-5)8-3-7(12)9(4-6(8)11)19(16,17)18/h3-4H,2H2,1H3,(H,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=KCEIVWKDBLAQKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2′,5′-Dichloro-4′-sulfophenyl)-3-methyl-5-pyrazolone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 87.03999999999999 Ų | RDKit |
| LogP | 2.3527000000000005 | RDKit |
| Molar Refractivity | 71.48860000000002 | RDKit |
