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Molecule
1-(2′-Chloro-5′-Sulfophenyl)-3-Methyl-5-Pyrazolone
CAS: 88-76-6 · C10H9ClN2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88-76-6
- Molecular Formula
- C10H9ClN2O4S
- Molecular Mass
- 288.71 g/mol
Identifiers
CAS Registry Number
88-76-6
SMILES
CC1=NN(c2cc(S(=O)(=O)O)ccc2Cl)C(=O)C1
InChI Key
UWLNKHDLVZEYKQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H9ClN2O4S/c1-6-4-10(14)13(12-6)9-5-7(18(15,16)17)2-3-8(9)11/h2-3,5H,4H2,1H3,(H,15,16,17)
Names and Synonyms
- 1-(2′-Chloro-5′-Sulfophenyl)-3-Methyl-5-Pyrazolone Systematic Name
- Benzenesulfonic acid, 4-chloro-3-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)- Synonym
- Benzenesulfonic acid, 4-chloro-3-(3-methyl-5-oxo-2-pyrazolin-1-yl)- Synonym
- 2-Pyrazolin-5-one, 1-(2-chloro-5-sulfophenyl)-3-methyl- Synonym
- 4-Chloro-3-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulfonic acid Synonym
- 1-(2-Chloro-5-sulfophenyl)-3-methyl-5-pyrazolone Synonym
- 1-(6-Chloro-3-sulfophenyl)-3-methyl-5-pyrazolone Synonym
- 1-(2′-Chloro-5′-sulfophenyl)-3-methyl-5-pyrazolone Synonym
- NSC 26425 Synonym
- NSC 4691 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.71 g/mol | CAS Common Chemistry |
| 288.71200000000005 g/mol | RDKit | |
| 288.712 g/mol | RDKit | |
| 288.702 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N(N=C(C)C1)C2=CC(=CC=C2Cl)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H9ClN2O4S/c1-6-4-10(14)13(12-6)9-5-7(18(15,16)17)2-3-8(9)11/h2-3,5H,4H2,1H3,(H,15,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=UWLNKHDLVZEYKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2′-Chloro-5′-sulfophenyl)-3-methyl-5-pyrazolone | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 |
| 87.04 Ų | RDKit | |
| LogP | 1.6993 | RDKit |
| Molar Refractivity | 66.47860000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 287.997155448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 288.71 g/mol. Edit any field — others recompute live.
