5-Chloro-6-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)toluene-3-sulphonic acid

Base Information

• Chemical Name: 5-Chloro-6-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)toluene-3-sulphonic acid
• CAS No.: 6387-17-3
• Molecular Formula: C11H11 Cl N2 O4 S
• Molecular Weight: 302.73404
• European Community (EC) Number: 228-991-7
• DSSTox Substance ID: DTXSID90213384
• Nikkaji Number: J68.933E
• Wikidata: Q72518494
• Mol file: 6387-17-3.mol

Synonyms:6387-17-3;5-Chloro-6-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)toluene-3-sulphonic acid;3-Chloro-5-methyl-4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid;3-chloro-5-methyl-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid;EINECS 228-991-7;DTXSID90213384;C11-H11-Cl-N2-O4-S;MFCD00043808;AKOS004912552;Benzenesulfonic acid, 3-chloro-4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-5-methyl-;1-(6-Chloro-2-methyl-4-sulfophenyl)-3-methyl-2-pyrazolin-5-one;m-Toluenesulfonic acid, 5-chloro-4-(3-methyl-5-oxo-2-pyrazolin-1-yl)-;3-chloro-5-methyl-4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid

Chemical Property of 5-Chloro-6-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)toluene-3-sulphonic acid

Chemical Property:

• Appearance/Colour: Off white crystalline powder
• PKA: -0.82±0.50(Predicted)
• Density: 1.58 g/cm³
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 302.0128057
• Heavy Atom Count: 19
• Complexity: 513

Purity/Quality:

98%min ^*data from raw suppliers

1-(2'-CHLORO-6'-METHYL-4'-SULFOPHENYL)-3-METHYL-5-PYRAZOLONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NN(C(=O)C1)C2=C(C=C(C=C2C)S(=O)(=O)O)Cl