4,5-Dihydro-5-oxo-1-((4-sulphophenyl)methyl)-1H-pyrazole-3-carboxylic acid

Base Information

• Chemical Name: 4,5-Dihydro-5-oxo-1-((4-sulphophenyl)methyl)-1H-pyrazole-3-carboxylic acid
• CAS No.: 71849-96-2
• Molecular Formula: C11H10 N2 O6 S
• Molecular Weight: 298.2719
• European Community (EC) Number: 276-081-3
• DSSTox Substance ID: DTXSID50992562
• Nikkaji Number: J318.778K
• Wikidata: Q82982824
• Mol file: 71849-96-2.mol

Synonyms:71849-96-2;EINECS 276-081-3;4,5-Dihydro-5-oxo-1-((4-sulphophenyl)methyl)-1H-pyrazole-3-carboxylic acid;4,5-dihydro-5-oxo-1-[(4-sulphophenyl)methyl]-1H-pyrazole-3-carboxylic acid;SCHEMBL10596701;DTXSID50992562;4,5-Dihydro-5-oxo-1-(4-sulfobenzyl)-1H-pyrazole-3-carboxylic acid;1H-Pyrazole-3-carboxylicacid,4,5-dihydro-5-oxo-1-[(4-sulfophenyl)methyl]-;5-Oxo-1-[(4-sulfophenyl)methyl]-4,5-dihydro-1H-pyrazole-3-carboxylic acid

Chemical Property of 4,5-Dihydro-5-oxo-1-((4-sulphophenyl)methyl)-1H-pyrazole-3-carboxylic acid

Chemical Property:

• PSA: 132.72000
• Density: 1.67g/cm³
• LogP: 0.56050
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 298.02595722
• Heavy Atom Count: 20
• Complexity: 542

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(=NN(C1=O)CC2=CC=C(C=C2)S(=O)(=O)O)C(=O)O

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