Cas no 93422-82-3 (3-Isoxazolemethanol,5-(chloromethyl)-a-methyl-,(aS)-)
93422-82-3 structure
Product Name:3-Isoxazolemethanol,5-(chloromethyl)-a-methyl-,(aS)-
CAS No:93422-82-3
MF:C6H8ClNO2
MW:161.586220741272
CID:801341
Update Time:2024-02-01
3-Isoxazolemethanol,5-(chloromethyl)-a-methyl-,(aS)- Chemical and Physical Properties
Names and Identifiers
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- 3-Isoxazolemethanol,5-(chloromethyl)-a-methyl-,(aS)-
- 3-Isoxazolemethanol,5-(chloromethyl)--alpha--methyl-,(-)-(9CI)
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- Inchi： 1S/C6H8ClNO2/c1-4(9)6-2-5(3-7)10-8-6/h2,4,9H,3H2,1H3
- InChI Key： LZBQNHUNMNQTEJ-UHFFFAOYSA-N
- SMILES： O1C(CCl)=CC(C(C)O)=N1
Computed Properties
- Exact Mass: 161.024
- Monoisotopic Mass: 161.024
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 10
- Rotatable Bond Count: 2
- Complexity: 112
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 46.3A^2
3-Isoxazolemethanol,5-(chloromethyl)-a-methyl-,(aS)- Related Literature
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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Daniel Messmer,Stefan Salentinig,Jakob Heier Nanoscale, 2019,11, 6929-6938
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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