Cas no 189893-66-1 (Isoxazole, 3-bromo-5-(2-bromoethyl)-)
189893-66-1 structure
Product Name:Isoxazole, 3-bromo-5-(2-bromoethyl)-
CAS No:189893-66-1
MF:C5H5Br2NO
MW:254.907299757004
CID:3848444
PubChem ID:23218568
Update Time:2025-04-22
Isoxazole, 3-bromo-5-(2-bromoethyl)- Chemical and Physical Properties
Names and Identifiers
-
- Isoxazole, 3-bromo-5-(2-bromoethyl)-
- 189893-66-1
- 3-bromo-5-(2-bromoethyl)isoxazole
- MFCD32705915
- SCHEMBL8128659
- SY338626
-
- Inchi： 1S/C5H5Br2NO/c6-2-1-4-3-5(7)8-9-4/h3H,1-2H2
- InChI Key： LNNXQBDNJSGORV-UHFFFAOYSA-N
- SMILES： O1C(CCBr)=CC(Br)=N1
Computed Properties
- Exact Mass: 254.87174Da
- Monoisotopic Mass: 252.87379Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 9
- Rotatable Bond Count: 2
- Complexity: 91
- 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: 2.4
- Topological Polar Surface Area: 26?2
Isoxazole, 3-bromo-5-(2-bromoethyl)- Related Literature
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Yaqing Liu,Jiangtao Ren,Jing Li,Jiyang Liu,Erkang Wang Chem. Commun., 2012,48, 802-804
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2. 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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Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
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Felix Witte,Philipp Rietsch,Nithiya Nirmalananthan-Budau,Florian Weigert,Jan P. G?tze,Ute Resch-Genger,Siegfried Eigler,Beate Paulus Phys. Chem. Chem. Phys., 2021,23, 17521-17529
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Dhamodaran Manikandan,S. Amirthapandian,I. S. Zhidkov,A. I. Kukharenko,S. O. Cholakh,Ramaswamy Murugan Phys. Chem. Chem. Phys., 2018,20, 6500-6514
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