Cas no 357405-87-9 (1-Propanone,3-chloro-1-(3-isoxazolyl)-(9CI))
357405-87-9 structure
Product Name:1-Propanone,3-chloro-1-(3-isoxazolyl)-(9CI)
CAS No:357405-87-9
MF:C6H6ClNO2
MW:159.570340633392
CID:920642
PubChem ID:22489049
Update Time:2025-04-19
1-Propanone,3-chloro-1-(3-isoxazolyl)-(9CI) Chemical and Physical Properties
Names and Identifiers
-
- 1-Propanone,3-chloro-1-(3-isoxazolyl)-(9CI)
- DB-268721
- 3-chloro-1-(3-isoxazolyl)-1-propanone
- JUXUXVXNWBSFRT-UHFFFAOYSA-N
- 3-CHLORO-1-(1,2-OXAZOL-3-YL)PROPAN-1-ONE
- 1-Propanone, 3-chloro-1-(3-isoxazolyl)-
- 357405-87-9
- SCHEMBL6050089
- 3-chloro-1-(isoxazol-3-yl)propan-1-one
- AKOS006374312
- A1-10511
-
- Inchi： 1S/C6H6ClNO2/c7-3-1-6(9)5-2-4-10-8-5/h2,4H,1,3H2
- InChI Key： JUXUXVXNWBSFRT-UHFFFAOYSA-N
- SMILES： ClCCC(C1C=CON=1)=O
Computed Properties
- Exact Mass: 159.00878
- Monoisotopic Mass: 159.0087061g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 10
- Rotatable Bond Count: 3
- Complexity: 129
- 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: 0.9
- Topological Polar Surface Area: 43.1?2
Experimental Properties
- PSA: 43.1
1-Propanone,3-chloro-1-(3-isoxazolyl)-(9CI) Related Literature
-
Sowmyalakshmi Venkataraman RSC Adv., 2015,5, 73807-73813
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
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