Cas no 57764-42-8 (1,2-Benzisoxazole-3-carboxylic acid, 4-nitro-, methyl ester)
57764-42-8 structure
Product Name:1,2-Benzisoxazole-3-carboxylic acid, 4-nitro-, methyl ester
CAS No:57764-42-8
MF:C9H6N2O5
MW:222.15434217453
CID:4045894
PubChem ID:85853706
Update Time:2025-04-22
1,2-Benzisoxazole-3-carboxylic acid, 4-nitro-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- 1,2-Benzisoxazole-3-carboxylic acid, 4-nitro-, methyl ester
- DB-172301
- 57764-42-8
- SCHEMBL15920235
- methyl 4-nitrobenzo[d]isoxazole-3-carboxylate
-
- Inchi： 1S/C9H6N2O5/c1-15-9(12)8-7-5(11(13)14)3-2-4-6(7)16-10-8/h2-4H,1H3
- InChI Key： MBSUKIBDJKDCDO-UHFFFAOYSA-N
- SMILES： O1C2=C(C([N+]([O-])=O)=CC=C2)C(C(OC)=O)=N1
Computed Properties
- Exact Mass: 222.02767130Da
- Monoisotopic Mass: 222.02767130Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 16
- Rotatable Bond Count: 2
- Complexity: 303
- 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
- XLogP3: 1.7
- Topological Polar Surface Area: 98.2?2
1,2-Benzisoxazole-3-carboxylic acid, 4-nitro-, methyl ester Related Literature
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Hongxia Li,Aikifa Raza,Qiaoyu Ge,Jin-You Lu,TieJun Zhang Soft Matter, 2020,16, 6841-6849
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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