Cas no 30842-93-4 (Isoxazole, 5-propyl-)
Isoxazole, 5-propyl- structure
Product Name:Isoxazole, 5-propyl-
CAS No:30842-93-4
MF:C6H9NO
MW:111.141761541367
CID:1444632
Update Time:2024-08-23
Isoxazole, 5-propyl- Chemical and Physical Properties
Names and Identifiers
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- Isoxazole, 5-propyl-
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- Inchi： 1S/C6H9NO/c1-2-3-6-4-5-7-8-6/h4-5H,2-3H2,1H3
- InChI Key： PNNXWLUOVAWZHG-UHFFFAOYSA-N
- SMILES： O1C(CCC)=CC=N1
Computed Properties
- Exact Mass: 111.06847
- Monoisotopic Mass: 111.068
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 8
- Rotatable Bond Count: 2
- Complexity: 65.5
- 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
Experimental Properties
- Density: 0.9682 g/cm3
- Boiling Point: 161-161.5 °C
- PSA: 26.03
- pka: -1.73±0.50(Predicted)
Isoxazole, 5-propyl- Related Literature
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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Xinhuan Wang,Shuangfei Cai,Cui Qi Analyst, 2017,142, 2500-2506
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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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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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