Cas no 98280-13-8 (Ketone, bromomethyl 4,5-dimethyl-3-isoxazolyl (6CI))
98280-13-8 structure
Product Name:Ketone, bromomethyl 4,5-dimethyl-3-isoxazolyl (6CI)
CAS No:98280-13-8
MF:C7H8BrNO2
MW:218.047921180725
CID:1002463
PubChem ID:121227508
Update Time:2025-04-20
Ketone, bromomethyl 4,5-dimethyl-3-isoxazolyl (6CI) Chemical and Physical Properties
Names and Identifiers
-
- Ketone, bromomethyl 4,5-dimethyl-3-isoxazolyl (6CI)
- 98280-13-8
- DTXSID801235945
- Ethanone, 2-bromo-1-(4,5-dimethyl-3-isoxazolyl)-
- 2-Bromo-1-(4,5-dimethylisoxazol-3-yl)ethanone
-
- Inchi： 1S/C7H8BrNO2/c1-4-5(2)11-9-7(4)6(10)3-8/h3H2,1-2H3
- InChI Key： GPYRWKFNHGNRSU-UHFFFAOYSA-N
- SMILES： BrCC(C1C(C)=C(C)ON=1)=O
Computed Properties
- Exact Mass: 216.97384g/mol
- Monoisotopic Mass: 216.97384g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 11
- Rotatable Bond Count: 2
- Complexity: 163
- 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: 1.9
- Topological Polar Surface Area: 43.1?2
Ketone, bromomethyl 4,5-dimethyl-3-isoxazolyl (6CI) Related Literature
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Joo Chuan Yeo,Kenry Lab Chip, 2016,16, 4082-4090
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Jason Wan Lab Chip, 2020,20, 4528-4538
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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