AG003D13

89-36-1 | 4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid

AG003D13

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CAS Number	89-36-1
Catalog Number	AG003D13(AGN-PC-0JL7AJ)
Chemical Name	4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid
EC Number	201-901-3
IUPAC Name	4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
InChI	InChI=1S/C10H10N2O4S/c1-7-6-10(13)12(11-7)8-2-4-9(5-3-8)17(14,15)16/h2-5H,6H2,1H3,(H,14,15,16)
InChI Key	CWJQQASJVVAXKL-UHFFFAOYSA-N
MDL Number	MFCD00020756
Molecular Formula	C10H10N2O4S
Molecular Weight	254.2624
SMILES	O=S(C1=CC=C(N2N=C(C)CC2=O)C=C1)(O)=O
Synonyms	89-36-1, 3-Methyl-1-(4-sulfophenyl)-2-pyrazolin-5-one, 4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid, Pyrazoline G, NSC 26429, Benzenesulfonic acid, 4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-, 1-(4'-Sulfophenyl)-3-methyl-5-pyrazolone, W-100376, 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid, Benzenesulfonic acid, p-(3-methyl-5-oxo-2-pyrazolin-1-yl)-, NSC4752, EINECS 201-901-3, ACMC-1BKDO, AI3-08532, AC1Q6WXX, 1-(4- Sulphophenyl)-3-methyl-5-pyrazolone, EC 201-901-3, AC1L25TH, AC1Q2PH9, DSSTox_CID_24999, DSSTox_RID_80644, DSSTox_GSID_44999, KSC448A8F, SCHEMBL2223232, DTXSID0044999, CTK3E8082, 4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzenesulphonic acid, CWJQQASJVVAXKL-UHFFFAOYSA-N, ALBB-023497, NSC-4752, NSC26429, ZINC4014675, ZX-AN022011, Tox21_301281, ANW-39251, MFCD00020756, NSC-26429, STK366130, AKOS000295284, MCULE-6729851779, RTR-030558, CAS-89-36-1, KS-000012K3, NCGC00256170-01, AC-18395, AJ-47686, AK115063, AN-42463, CC-15510, K589, ST085854, 3-Methyl-1-(4-sulfophenyl)-5-pyrazolone, TR-030558, 3-Methyl-1-(sulfophenyl)-2-pyrazolin-5-on, FT-0605778, M0090, R1410, ST24023146, 3-Methyl-1-(p-sulfophenyl)-2-pyrazolin-5-one, 3-Methyl-1-phenyl-5-pyrazolone-4'-sulfonic acid, C-15738, 4-(3-methyl-5-oxo-2-pyrazolinyl)benzenesulfonic acid, 4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)-benzenesulfonic acid, 4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzenesulfonic acid, A2558/0108985, Benzenesulfonic acid, p-(3-methyl-5-oxo-2-pyrazolin-1-yl)- (8CI), 4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-1-benzenesulfonic acid, 4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid, 4-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-benzenesulfonic acid, Pyrazolic acid, UNII-60DZB69URT, 60DZB69URT, C10H10N2O4S, 1-(4-Sulfophenyl)-3-methyl-5-pyrazolone, CHEMBL3088000, CID66638, AR-1F6129, C10-H10-N2-O4-S, Benzenesulfonic acid,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-, 3-Methyl-1-(4-sulfophenyl)-2-pyrazolin-5-one, 97% - 100G 100g, 94935-63-4,

Complexity	443
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	254.036g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	254.26g/mol
Monoisotopic Mass	254.036g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	95.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	8
Hazard statements	H314
Packing Group	Ⅱ
Precautionary statements	P280-P305+P351+P338-P310
UN Code	UN 1759

Certificate of Analysis

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