Cas no 682353-00-0 (4-Isoxazolecarboxylic acid, 3-(2-chlorophenyl)-5-(hydroxymethyl)-)
682353-00-0 structure
Product Name:4-Isoxazolecarboxylic acid, 3-(2-chlorophenyl)-5-(hydroxymethyl)-
CAS No:682353-00-0
MF:C11H8ClNO4
MW:253.638522148132
CID:969684
Update Time:2024-03-05
4-Isoxazolecarboxylic acid, 3-(2-chlorophenyl)-5-(hydroxymethyl)- Chemical and Physical Properties
Names and Identifiers
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- 4-Isoxazolecarboxylic acid, 3-(2-chlorophenyl)-5-(hydroxymethyl)-
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- Inchi： 1S/C11H8ClNO4/c12-7-4-2-1-3-6(7)10-9(11(15)16)8(5-14)17-13-10/h1-4,14H,5H2,(H,15,16)
- InChI Key： MRZAVNSLWKMULX-UHFFFAOYSA-N
- SMILES： O1C(CO)=C(C(O)=O)C(C2=CC=CC=C2Cl)=N1
Computed Properties
- Exact Mass: 253.014
- Monoisotopic Mass: 253.014
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 17
- Rotatable Bond Count: 3
- Complexity: 289
- 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
- Topological Polar Surface Area: 83.6A^2
Experimental Properties
- Density: 1.500±0.06 g/cm3(Predicted)
- Boiling Point: 433.9±40.0 °C(Predicted)
- pka: 2.44±0.36(Predicted)
4-Isoxazolecarboxylic acid, 3-(2-chlorophenyl)-5-(hydroxymethyl)- Related Literature
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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Joseph W. Bennett,Diamond T. Jones,Blake G. Hudson,Joshua Melendez-Rivera,Robert J. Hamers,Sara E. Mason Environ. Sci.: Nano, 2020,7, 1642-1651
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Nan Fu,Naphaporn Chiewchan,Xiao Dong Chen Food Funct., 2020,11, 211-220
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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