Cas no 3356-99-8 (4-Isoxazolecarboxylicacid, 5-chloro-3-methyl-)
3356-99-8 structure
Product Name:4-Isoxazolecarboxylicacid, 5-chloro-3-methyl-
CAS No:3356-99-8
MF:C5H4ClNO3
MW:161.543160438538
CID:295435
PubChem ID:23361805
Update Time:2025-04-19
4-Isoxazolecarboxylicacid, 5-chloro-3-methyl- Chemical and Physical Properties
Names and Identifiers
-
- 4-Isoxazolecarboxylicacid, 5-chloro-3-methyl-
- 4-Isoxazolecarboxylicacid,5-chloro-3-methyl-(7CI,9CI)
- 5-chloro-3-methyl-1,2-oxazole-4-carboxylic acid
- 5-Chloro-3-methylisoxazole-4-carboxylic acid
- SCHEMBL8305745
- 3356-99-8
- DTXSID10633363
-
- Inchi： 1S/C5H4ClNO3/c1-2-3(5(8)9)4(6)10-7-2/h1H3,(H,8,9)
- InChI Key： ZSWJAYIVNVUYCL-UHFFFAOYSA-N
- SMILES： ClC1=C(C(=O)O)C(C)=NO1
Computed Properties
- Exact Mass: 160.98802
- Monoisotopic Mass: 160.9879707g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 10
- Rotatable Bond Count: 1
- Complexity: 152
- 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: 1.3
- Topological Polar Surface Area: 63.3?2
Experimental Properties
- PSA: 63.33
4-Isoxazolecarboxylicacid, 5-chloro-3-methyl- Related Literature
-
Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
-
Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
-
Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
-
Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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