Cas no 220780-53-0 (5-Isoxazolecarboxaldehyde,3-chloro-)
220780-53-0 structure
Product Name:5-Isoxazolecarboxaldehyde,3-chloro-
CAS No:220780-53-0
MF:C4H2ClNO2
MW:131.517179965973
CID:244028
PubChem ID:15479607
Update Time:2025-04-19
5-Isoxazolecarboxaldehyde,3-chloro- Chemical and Physical Properties
Names and Identifiers
-
- 5-Isoxazolecarboxaldehyde,3-chloro-
- 3-chloro-1,2-oxazole-5-carbaldehyde
- 3-CHLORO-5-ISOXAZOLECARBOXALDEHYDE
- 5-Isoxazolecarboxaldehyde, 3-chloro- (9CI)
- 220780-53-0
- 5-Isoxazolecarboxaldehyde,3-chloro-(9ci)
- 3-chloro-5-isoxazolecarbaldehyde
-
- Inchi： 1S/C4H2ClNO2/c5-4-1-3(2-7)8-6-4/h1-2H
- InChI Key： PSJWKHYVHBXVQL-UHFFFAOYSA-N
- SMILES： ClC1C=C(C=O)ON=1
Computed Properties
- Exact Mass: 130.97746
- Monoisotopic Mass: 130.9774060g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 8
- Rotatable Bond Count: 1
- Complexity: 98
- 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: 1.1
- Topological Polar Surface Area: 43.1?2
Experimental Properties
- Density: 1.476±0.06 g/cm3 (20 oC 760 Torr),
- Boiling Point: 245.6±20.0 oC (760 Torr),
- Flash Point: 102.3±21.8 oC,
- Solubility: Slightly soluble (9.7 g/l) (25 o C),
- PSA: 43.1
5-Isoxazolecarboxaldehyde,3-chloro- Related Literature
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Byungho Lim,Jaewon Jin,Jin Yoo,Seung Yong Han,Kyeongyeol Kim,Sungah Kang,Nojin Park,Sang Moon Lee,Hae Jin Kim,Seung Uk Son Chem. Commun., 2014,50, 7723-7726
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Qiyuan Wu,Shangmin Xiong,Peichuan Shen,Shen Zhao,Alexander Orlov Catal. Sci. Technol., 2015,5, 2059-2064
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