Cas no 344329-96-0 (Isoxazole, 4-chloro-3-(chloromethyl)-5-methyl- (9CI))
344329-96-0 structure
Product Name:Isoxazole, 4-chloro-3-(chloromethyl)-5-methyl- (9CI)
CAS No:344329-96-0
MF:C5H5Cl2NO
MW:166.005299329758
CID:919163
PubChem ID:13228135
Update Time:2025-04-19
Isoxazole, 4-chloro-3-(chloromethyl)-5-methyl- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Isoxazole, 4-chloro-3-(chloromethyl)-5-methyl- (9CI)
- 4-chloro-3-(chloromethyl)-5-methylIsoxazole
- SCHEMBL24173981
- 4-chloro-3-(chloromethyl)-5-methyl-1,2-oxazole
- DB-069006
- 344329-96-0
-
- Inchi： 1S/C5H5Cl2NO/c1-3-5(7)4(2-6)8-9-3/h2H2,1H3
- InChI Key： HSCZDNASNDFAGL-UHFFFAOYSA-N
- SMILES： ClC1=C(C)ON=C1CCl
Computed Properties
- Exact Mass: 164.97500
- Monoisotopic Mass: 164.9748192g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 9
- Rotatable Bond Count: 1
- Complexity: 101
- 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: 1.8
- Topological Polar Surface Area: 26?2
Experimental Properties
- PSA: 26.03000
- LogP: 2.37520
Isoxazole, 4-chloro-3-(chloromethyl)-5-methyl- (9CI) Related Literature
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Joseph H. Bisesi,Tara Sabo-Attwood Environ. Sci.: Nano, 2014,1, 574-583
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Xiaotong Feng,Lei Bian,Jie Ma,Lei Zhou,Xiayan Wang,Guangsheng Guo,Qiaosheng Pu Chem. Commun., 2019,55, 3963-3966
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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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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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