1-(2,5-Dichloro-4-sulfophenyl)-3-methyl-5-pyrazolone

Base Information

• Chemical Name: 1-(2,5-Dichloro-4-sulfophenyl)-3-methyl-5-pyrazolone
• CAS No.: 84-57-1
• Molecular Formula: C10H6Cl2N2O4S
• Molecular Weight: 323.16
• European Community (EC) Number: 201-541-7
• NSC Number: 50666
• UNII: 3JM6K2RKX8
• DSSTox Substance ID: DTXSID8058906
• Nikkaji Number: J54.505H
• Wikidata: Q72468216
• ChEMBL ID: CHEMBL1705260
• Mol file: 84-57-1.mol

Synonyms:84-57-1;1-(2,5-Dichloro-4-sulfophenyl)-3-methyl-5-pyrazolone;dichlorosulfophenyl-3-methylpyrazolone;2,5-Dichloro-4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid;Dichlorsulfofenyl-methylpyrazolon;Dichlorsulfofenyl-methylpyrazolon [Czech];2,5-Dichloro-4-(3-methyl-5-oxo-2-pyrazolin-1-yl)benzenesulfonic acid;2,5-dichloro-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid;Benzenesulfonic acid, 2,5-dichloro-4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-;EINECS 201-541-7;NSC 50666;3JM6K2RKX8;2,5-Dichloro-4-(3-methyl-5-oxo-2-pyrazolin-1-yl)benzenesulphonic acid;3-Methyl-1,2,5-dichloro-4-sulfophenylpyrazole-5-one;3-Methyl-1-2,5-dichloro-4-sulphophenylpyrazole-5-one;MLS002667397;NSC-50666;WLN: T5NNV DHJ BR BG EG DSWQ& E1;Kyselina 2,5-dichlor-4-(3'-methyl-5'-pyrazolon-1'-yl)benzensulfonova;Kyselina 2,5-dichlor-4-(3'-methyl-5'-pyrazolon-1'-yl)benzensulfonova [Czech];1-(2,5-Dichloro-4-sulfophenyl)-3-Methyl-5-pyrazolone Monohydrate;Benzenesulfonic acid, 2,5-dichloro-4-(3-methyl-5-oxo-2-pyrazolin-1-yl)-;2,5-dichloro-4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid;UNII-3JM6K2RKX8;Cambridge id 5255949;C10H8Cl2N2O4S;CBDivE_010430;SCHEMBL9770538;CHEMBL1705260;DTXSID8058906;HMS3079M12;NSC50666;C10-H8-Cl2-N2-O4-S;MFCD00035706;AKOS000668673;AS-73647;LS-31854;SMR001557163;2,5-Dichloro-P-sulphophenylmethylpyrazolone;CS-0199476;FT-0605489;M0663;AB00076870-01;A840852;1-(2 5-DICHLORO-4-SULFOPHENYL)-3-METHYL&;3-Methyl-1,5-dichloro-4-sulfophenylpyrazole-5-one;J-002151;W-104112;1-(2'.5'-dichloro-4'-sulfophenyl)-3-methyl-5-pyrazolone;1-(2,5-Dichloro-4-sulfophenyl)-3-methyl-5(4H)-pyrazolone;3-METHYL-1,2,5-DICHLORO-4-SULPHOPHENYLPYRAZOLE-5-ONE;2,5-dichlor-4-(3-methyl-5-oxo-2-pyrazolin-1-yl)benzensulfonsyre;Benzenesulfonic acid,5-dichloro-4-(3-methyl-5-oxo-2-pyrazolin-1-yl)-;2,5-DICHLORO-4-(3-METHYL-5-OXO-4H-PYRAZOL-1-YL)BENZENESULPHONIC ACID;2,5-DICHLORO-4-(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL)BENZENESULFONIC ACID;2,5-DICHLORO-4-(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL)BENZENESULPHONIC ACID;Benzenesulfonic acid,5-dichloro-4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-;BENZENESULPHONIC ACID, 2,5-DICHLORO-4-(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL)-

Chemical Property of 1-(2,5-Dichloro-4-sulfophenyl)-3-methyl-5-pyrazolone

Chemical Property:

• Melting Point: 346 °C (dec.)(lit.)
• Refractive Index: 1.645
• Boiling Point: 221oC
• PKA: -1.41±0.50(Predicted)
• PSA: 95.42000
• Density: 1.74 g/cm³
• LogP: 2.93410
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 321.9581833
• Heavy Atom Count: 19
• Complexity: 516

Purity/Quality:

98% ^*data from raw suppliers

1-(2,5-Dichloro-4-sulfophenyl)-3-methyl-5-pyrazolone Monohydrate >98.0%(T) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NN(C(=O)C1)C2=CC(=C(C=C2Cl)S(=O)(=O)O)Cl