Cas no 502651-54-9 (Isoxazole, 5-(4-butoxyphenyl)-)
502651-54-9 structure
Product Name:Isoxazole, 5-(4-butoxyphenyl)-
CAS No:502651-54-9
MF:C13H15NO2
MW:217.263703584671
CID:1563654
PubChem ID:10353296
Update Time:2025-04-21
Isoxazole, 5-(4-butoxyphenyl)- Chemical and Physical Properties
Names and Identifiers
-
- Isoxazole, 5-(4-butoxyphenyl)-
- 5-(4-butoxyphenyl)-1,2-oxazole
- 502651-54-9
- 5-(4-Butoxy-phenyl)-isoxazole
- 5-(4-Butoxyphenyl)isoxazole
- DTXSID80438569
- SCHEMBL14129960
- CHEMBL150681
- BDBM50136058
-
- Inchi： 1S/C13H15NO2/c1-2-3-10-15-12-6-4-11(5-7-12)13-8-9-14-16-13/h4-9H,2-3,10H2,1H3
- InChI Key： RTCYVSYLJFBKLB-UHFFFAOYSA-N
- SMILES： O(C1C=CC(C2=CC=NO2)=CC=1)CCCC
Computed Properties
- Exact Mass: 217.11035
- Monoisotopic Mass: 217.110278721g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 5
- Complexity: 190
- 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: 3.3
- Topological Polar Surface Area: 35.3?2
Experimental Properties
- PSA: 35.26
Isoxazole, 5-(4-butoxyphenyl)- Related Literature
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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Eléonore Resongles,Corinne Casiot,Fran?oise Elbaz-Poulichet,Rémi Freydier,Odile Bruneel,Christine Piot,Sophie Delpoux,Aurélie Volant,Angélique Desoeuvre Environ. Sci.: Processes Impacts, 2013,15, 1536-1544
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Sowmyalakshmi Venkataraman RSC Adv., 2015,5, 73807-73813
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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N. Soin,D. Boyer,K. Prashanthi,S. Sharma,A. A. Narasimulu,J. Luo,T. H. Shah,E. Siores,T. Thundat Chem. Commun., 2015,51, 8257-8260
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