Cas no 681255-87-8 (2,1-Benzisoxazole-3-carboxylic acid, 5-fluoro-, methyl ester)
681255-87-8 structure
Product Name:2,1-Benzisoxazole-3-carboxylic acid, 5-fluoro-, methyl ester
CAS No:681255-87-8
MF:C9H6FNO3
MW:195.147245883942
CID:4141367
PubChem ID:85963694
Update Time:2025-04-24
2,1-Benzisoxazole-3-carboxylic acid, 5-fluoro-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- 2,1-Benzisoxazole-3-carboxylic acid, 5-fluoro-, methyl ester
- SY364397
- methyl 5-fluorobenzo[c]isoxazole-3-carboxylate
- 681255-87-8
-
- Inchi： 1S/C9H6FNO3/c1-13-9(12)8-6-4-5(10)2-3-7(6)11-14-8/h2-4H,1H3
- InChI Key： VIUSWNJRSWCZSZ-UHFFFAOYSA-N
- SMILES： N1=C2C(C=C(F)C=C2)=C(C(OC)=O)O1
Computed Properties
- Exact Mass: 195.03317122Da
- Monoisotopic Mass: 195.03317122Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 14
- Rotatable Bond Count: 2
- Complexity: 236
- 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: 2
- Topological Polar Surface Area: 52.3?2
2,1-Benzisoxazole-3-carboxylic acid, 5-fluoro-, methyl ester Related Literature
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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Ravi Kumar Yadav,R. Govindaraj Phys. Chem. Chem. Phys., 2020,22, 26876-26886
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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