Cas no 188860-13-1 (2,1-Benzisoxazole,4-nitro-)
2,1-Benzisoxazole,4-nitro- structure
Product Name:2,1-Benzisoxazole,4-nitro-
CAS No:188860-13-1
MF:C7H4N2O3
MW:164.11826133728
CID:115434
PubChem ID:15783124
Update Time:2025-04-18
2,1-Benzisoxazole,4-nitro- Chemical and Physical Properties
Names and Identifiers
-
- 2,1-Benzisoxazole,4-nitro-
- 2,1-Benzisoxazole,4-nitro-(9CI)
- 4-Nitro-2,1-benzisoxazole
- 188860-13-1
- SCHEMBL9874736
- 4-nitrobenzo[c]isoxazole
- 4-NITRO-2,1-BENZOXAZOLE
-
- Inchi： 1S/C7H4N2O3/c10-9(11)7-3-1-2-6-5(7)4-12-8-6/h1-4H
- InChI Key： QWYNIHBIOHDNKR-UHFFFAOYSA-N
- SMILES： O1C=C2C(=CC=CC2=N1)[N+](=O)[O-]
Computed Properties
- Exact Mass: 164.02219199g/mol
- Monoisotopic Mass: 164.02219199g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 10
- Heavy Atom Count: 35
- Rotatable Bond Count: 4
- Complexity: 750
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: 117
- XLogP3: 2.4
- Topological Polar Surface Area: 71.8?2
2,1-Benzisoxazole,4-nitro- Related Literature
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Lei Yang,Yuan Zeng,Haibo Wu,Chunwu Zhou,Lei Tao J. Mater. Chem. B, 2020,8, 1383-1388
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Jialiang Yuan,Ran Dong,Yuan Li,Yang Liu,Zhuo Zheng,Yuxia Liu,Yan Sun,Benhe Zhong,Zhenguo Wu,Xiaodong Guo Chem. Commun., 2021,57, 13004-13007
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5. An autonomous self-optimizing flow machine for the synthesis of pyridine–oxazoline (PyOX) ligands?Eric Wimmer,Daniel Cortés-Borda,Solène Brochard,Elvina Barré,Charlotte Truchet,Fran?ois-Xavier Felpin React. Chem. Eng., 2019,4, 1608-1615
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