1-(2',5'-二氯-4'-磺酸苯基)-3-甲基-5-吡唑啉酮 | 84-57-1
中文名称:
1-(2',5'-二氯-4'-磺酸苯基)-3-甲基-5-吡唑啉酮
英文名称:
1-(2,5-Dichloro-4-sulfophenyl)-3-methyl-5-pyrazolone Monohydrate
CAS No.:
84-57-1
分子式:
C1 0 H8 Cl2 N2 O4 S
分子量:
323.152519226074
名称和标识符
MDL
MFCD00035706
InChIKey
KCEIVWKDBLAQKL-UHFFFAOYSA-N
Inchi
1S/C10H8Cl2N2O4S/c1-5-2-10(15)14(13-5)8-3-7(12)9(4-6(8)11)19(16,17)18/h3-4H,2H2,1H3,(H,16,17,18)
SMILES
O=C1CC(C)=NN1C1C(Cl)=CC(S(O)(=O)=O)=C(Cl)C=1
别名信息
- 中文别名 -
1-(2',5'-二氯-4'-磺酸苯基)-3-甲基-5-吡唑啉酮
1-(2,5-二氯-4-磺酸苯基)-3-甲基-5-吡唑酮
1-(2',5'-二氯-4'-磺酸)苯基-3-甲基-5-吡唑酮
1-(2,5-二氯-4-磺酸苯基)-3-甲基-5-吡唑啉酮一水合物
1-(2,5-Dichloro-4-sulfophenyl)-3-methyl-5-pyrazolone Monohydrate 1-(2,5-二氯-4-磺酸苯基)-3-甲基-5-吡唑啉酮一水合物
1-(2'',5''-二氯-4''-磺酸苯基)-3...
1-(2,5-二氯-4-磺酸苯基)-3-甲基-吡唑啉酮(2.5-二氯吡唑啉酮)
1-(2,5-二氯-4-磺酸基)苯基-3-甲基-5-吡唑酮
1-(2,5-二氯-4-磺酸基苯基)-3-甲基-5-吡唑啉酮(254CSMP)
1-(2',5'-二氯-4'磺酸苯基)-3-甲基-5-吡唑酮
1-(2,5-二氯-4-磺酸基苯基)-3-甲基-5-吡唑啉酮
1-(2’,5’-二氯-4’-磺酸苯基)-3-甲基-5-吡唑啉酮
- 英文别名 -
2,5-Dichloro-4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid
4-Acetylbutyric acid ethyl ester
Ethyl 5-oxohexanoate
1-(2',5'-Dichloro-4'-sulfophenyl)-3-methyl-5-pyrazolone
2,5-Dichloro-4-(3-methyl-5-oxo-2-pyrazolin-1-yl)benzenesulphonic acid
1-(2',5'-Dichloro-4'-Sulfo)phenyl-3-Methyl-5-Pyrazolone
1-(2,5-Dichloro-4-sulfophenyl)-3-methyl-5-pyrazolone Monohydrate
1-(2,5-DICHLORO-4-SULFOPHENYL)-3-METHYL-5-PYRAZOLON
Dichlorosulfophenyl-3-methylpyrazolone
1-(2,5-Dichloro-4-sulfophenyl)-3-methyl-5-pyrazolone
Dichlorsulfofenyl-methylpyrazolon
Dichlorsulfofenyl-methylpyrazolon [Czech]
3-Methyl-1-2,5-dichloro-4-sulphophenylpyrazole-5-one
MLS002667397
Benzenesulfonic acid, 2,5-dichloro-4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-
2,5-Dichloro-4-(3-methyl-5-oxo-2-pyra
HMS3079M12
SMR001557163
3-METHYL-1,2,5-DICHLORO-4-SULPHOPHENYLPYRAZOLE-5-ONE
MFCD00035706
3-Methyl-1,5-dichloro-4-sulfophenylpyrazole-5-one
2,5-DICHLORO-4-(3-METHYL-5-OXO-4H-PYRAZOL-1-YL)BENZENESULPHONIC ACID
Benzenesulfonic acid,5-dichloro-4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-
Cambridge id 5255949
DTXSID8058906
2,5-DICHLORO-4-(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL)BENZENESULPHONIC ACID
M0663
1-(2,5-Dichloro-4-sulfophenyl)-3-methyl-5(4H)-pyrazolone
NSC50666
Benzenesulfonic acid,5-dichloro-4-(3-methyl-5-oxo-2-pyrazolin-1-yl)-
1-(2,5-Dichloro-4-sulfophenyl)-3-Methyl-5-pyrazolone Monohydrate
CBDivE_010430
WLN: T5NNV DHJ BR BG EG DSWQ& E1
3JM6K2RKX8
dichlorosulfophenyl-3-methylpyrazolone
Kyselina 2,5-dichlor-4-(3'-methyl-5'-pyrazolon-1'-yl)benzensulfonova [Czech]
CS-0199476
2,5-dichlor-4-(3-methyl-5-oxo-2-pyrazolin-1-yl)benzensulfonsyre
UNII-3JM6K2RKX8
2,5-Dichloro-4-(3-methyl-5-oxo-2-pyrazolin-1-yl)benzenesulfonic acid
FT-0605489
J-002151
AB00076870-01
BENZENESULPHONIC ACID, 2,5-DICHLORO-4-(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL)-
Benzenesulfonic acid, 2,5-dichloro-4-(3-methyl-5-oxo-2-pyrazolin-1-yl)-
2,5-DICHLORO-4-(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL)BENZENESULFONIC ACID
3-Methyl-1,2,5-dichloro-4-sulfophenylpyrazole-5-one
NSC-50666
1-(2'.5'-dichloro-4'-sulfophenyl)-3-methyl-5-pyrazolone
W-104112
NSC 50666
C10H8Cl2N2O4S
LS-31854
EINECS 201-541-7
C10-H8-Cl2-N2-O4-S
AS-73647
AKOS000668673
CHEMBL1705260
84-57-1
2,5-dichloro-4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid
SCHEMBL9770538
Kyselina 2,5-dichlor-4-(3'-methyl-5'-pyrazolon-1'-yl)benzensulfonova
1-(2 5-DICHLORO-4-SULFOPHENYL)-3-METHYL&
A840852
2,5-dichloro-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
2,5-Dichloro-4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulfonic acid (ACI)
Benzenesulfonic acid, 2,5-dichloro-4-(3-methyl-5-oxo-2-pyrazolin-1-yl)- (6CI, 8CI)
1-(2′,5′-Dichloro)phenyl-3-methyl-5-pyrazolone-4′-sulfonic acid
1-(2′,5′-Dichloro-4′-sulfophenyl)-3-methyl-5-pyrazolone
2,5-Dichloro-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
2,5-dichloro-4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulfonic acid
p-(3-Methyl-5-oxo-2-pyrazolin-1-yl)-2,5-dichlorbenzenesulfonic acid
物化性质
实验特性
LogP
2.93410
PSA
95.42000
折射率
1.6000 (estimate)
沸点
221℃
熔点
346 °C (dec.)(lit.)
颜色与性状
白色或黄色结晶粉末
溶解性
易溶于水和乙醇,溶于碱,微溶于乙醚
密度
1.5186 (rough estimate)
计算特性
精确分子量
321.95800
氢键供体数量
1
氢键受体数量
5
可旋转化学键数量
2
同位素质量
321.958
重原子数量
19
复杂度
516
同位素原子数量
0
确定原子立构中心数量
0
不确定原子立构中心数量
0
确定化学键立构中心数量
0
不确定化学键立构中心数量
0
共价键单元数量
1
疏水参数计算参考值(XlogP)
1.3
互变异构体数量
3
表面电荷
0
拓扑分子极性表面积
95.4
生产方法和用途
用途
用于合成C.I.酸性黄17、C.I.酸性橙40、C.I.活性黄1等活性染料
相关文献
1.
Controlling the formation of heliconical smectic phases by molecular design of achiral bent-core molecules
Marco Poppe,Mohamed Alaasar,Anne Lehmann,Silvio Poppe,Maria-Gabriela Tamba,Marharyta Kurachkina,Alexey Eremin,Mamatha Nagaraj,Jagdish K. Vij,Xiaoqian Cai,Feng Liu,Carsten Tschierske J. Mater. Chem. C 2020 8 3316
2.
Antioxidant properties of jujube honey and its protective effects against chronic alcohol-induced liver damage in mice
Ni Cheng,Bing Du,Yuan Wang,Hui Gao,Wei Cao,Jianbin Zheng,Fan Feng Food Funct. 2014 5 900
3.
A sub-acute oral toxicity analysis and comparative in vivo anti-diabetic activity of zinc oxide, cerium oxide, silver nanoparticles, and Momordica charantia in streptozotocin-induced diabetic Wistar rats
Kalakotla Shanker,Jayarambabu Naradala,G. Krishna Mohan,G. S. Kumar,P.?L. Pravallika RSC Adv. 2017 7 37158
4.
Acoustic studies of styrene– and α-methylstyrene–alkane copolymers
Alastair M. North,Richard A. Pethrick,Ian Rhoney J. Chem. Soc. Faraday Trans. 2 1974 70 223
5.
Insight into structural properties of polyethylene glycol monolaurate in water and alcohols from molecular dynamics studies
Ianatul Khoiroh,Sze Ying Lee,Mohsen Pirdashti,Ming-Jer Lee RSC Adv. 2020 10 21760
6.
Ultrasound-assisted magnetic solid-phase extraction based ionic liquid-coated Fe3O4@graphene for the determination of nitrobenzene compounds in environmental water samples
Xiaoji Cao,Lingxiao Shen,Xuemin Ye,Feifei Zhang,Jiaoyu Chen,Weimin Mo Analyst 2014 139 1938
7.
Third Report of the Committee on Atoms of the International Union of Chemistry
N. Bohr,O. Hahn,W. D. Harkins,G. Urbain J. Chem. Soc. 1938 1110
8.
Metal complexes of thiohydroxamic acid. Part II. Crystal structure of bis(thioacetohydroxamato)nickel(II)
T. Sato,Y. Tsukuda,M. Shiro,H. Koyama J. Chem. Soc. B 1969 125
9.
The synthesis and characterization of cobalt complexes with diphosphorus–sulphur and –selenium cyclic units as trihapto ligands. X-Ray crystal structures of [Co{CMe(CH2PPh2)3}(P2X)]BF4·C6H6(X = S or Se)
Massimo Di Vaira,Maurizio Peruzzini,Piero Stoppioni J. Chem. Soc. Dalton Trans. 1984 359
10.
β-Phenylethylamines and the isoquinoline alkaloids
K. W. Bentley Nat. Prod. Rep. 1994 11 555
参考资料
Reaxys RN
8992606
Beilstein
D155608