Cas no 267651-83-2 (4-Isoxazolecarboxylic acid, 3-(4-methylphenyl)-, methyl ester)
267651-83-2 structure
Product Name:4-Isoxazolecarboxylic acid, 3-(4-methylphenyl)-, methyl ester
CAS No:267651-83-2
MF:C12H11NO3
MW:217.220643281937
CID:1428345
Update Time:2024-08-15
4-Isoxazolecarboxylic acid, 3-(4-methylphenyl)-, methyl ester Chemical and Physical Properties
Names and Identifiers
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- 4-Isoxazolecarboxylic acid, 3-(4-methylphenyl)-, methyl ester
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- Inchi： 1S/C12H11NO3/c1-8-3-5-9(6-4-8)11-10(7-16-13-11)12(14)15-2/h3-7H,1-2H3
- InChI Key： QIMNRMSHTCASAA-UHFFFAOYSA-N
- SMILES： O1C=C(C(OC)=O)C(C2=CC=C(C)C=C2)=N1
Computed Properties
- Exact Mass: 217.07393
- Monoisotopic Mass: 217.074
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 3
- Complexity: 249
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
Experimental Properties
- Density: 1.174±0.06 g/cm3(Predicted)
- Boiling Point: 377.3±30.0 °C(Predicted)
- PSA: 52.33
- pka: -4.43±0.50(Predicted)
4-Isoxazolecarboxylic acid, 3-(4-methylphenyl)-, methyl ester Related Literature
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Siquan Zhang,Shengyao Wang,Liping Guo,Hao Chen,Bien Tan,Shangbin Jin J. Mater. Chem. C, 2020,8, 192-200
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2. An all-solid-state imprinted polymer-based potentiometric sensor for determination of bisphenol S?Rongning Liang,Tanji Yin,Ruiqing Yao,Wei Qin RSC Adv., 2016,6, 73308-73312
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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Christian K. Rank,Alexander W. Jones,Tatjana Wall,Patrick Di Martino-Fumo,Sarah Schr?ck,Markus Gerhards,Frederic W. Patureau Chem. Commun., 2019,55, 13749-13752
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Chongyang Zhu,Xiaojia Bian,Xin Jia,Ning Tang,Yongqiang Cheng Food Funct., 2020,11, 10635-10644
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