Cas no 66417-93-4 (Isoxazole, 3-(2-phenylethyl)-)
Isoxazole, 3-(2-phenylethyl)- structure
Product Name:Isoxazole, 3-(2-phenylethyl)-
CAS No:66417-93-4
MF:C11H11NO
MW:173.211142778397
CID:396338
PubChem ID:11469350
Update Time:2025-04-19
Isoxazole, 3-(2-phenylethyl)- Chemical and Physical Properties
Names and Identifiers
-
- Isoxazole, 3-(2-phenylethyl)-
- 3-(2-phenylethyl)-1,2-oxazole
- 66417-93-4
- DTXSID60466825
- 3-Phenethylisoxazole
-
- Inchi： 1S/C11H11NO/c1-2-4-10(5-3-1)6-7-11-8-9-13-12-11/h1-5,8-9H,6-7H2
- InChI Key： LLIALPRPCFWXMV-UHFFFAOYSA-N
- SMILES： O1C=CC(CCC2C=CC=CC=2)=N1
Computed Properties
- Exact Mass: 173.08413
- Monoisotopic Mass: 173.084063974g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 3
- Complexity: 143
- 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: 2.6
- Topological Polar Surface Area: 26?2
Experimental Properties
- PSA: 26.03
Isoxazole, 3-(2-phenylethyl)- Related Literature
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Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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Chengbin Yang,Hing Lun Tsang,Pui Man Lau,Ken-Tye Yong,Ho Pui Ho,Siu Kai Kong Analyst, 2017,142, 3579-3587
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Jianyao Huang,Dong Gao,Zhihui Chen,Weifeng Zhang Polym. Chem., 2021,12, 2471-2480
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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
-
Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
66417-93-4 (Isoxazole, 3-(2-phenylethyl)-) Related Products
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