Cas no 129747-41-7 (Isoxazole, 5-(3-methylphenyl)- (9CI))
129747-41-7 structure
Product Name:Isoxazole, 5-(3-methylphenyl)- (9CI)
CAS No:129747-41-7
MF:C10H9NO
MW:159.184562444687
CID:898194
PubChem ID:19744677
Update Time:2025-04-19
Isoxazole, 5-(3-methylphenyl)- (9CI) Chemical and Physical Properties
Names and Identifiers
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- Isoxazole, 5-(3-methylphenyl)- (9CI)
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- Inchi： 1S/C10H9NO/c1-8-3-2-4-9(7-8)10-5-6-11-12-10/h2-7H,1H3
- InChI Key： NSVPDKKWSHIUQN-UHFFFAOYSA-N
- SMILES： O1C(=CC=N1)C1=CC=CC(C)=C1
Computed Properties
- Exact Mass: 159.06847
- Monoisotopic Mass: 159.068413911g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 1
- Complexity: 149
- 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: 2.4
- Topological Polar Surface Area: 26?2
Experimental Properties
- PSA: 26.03
Isoxazole, 5-(3-methylphenyl)- (9CI) Related Literature
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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Albertus D. Handoko,Khoong Hong Khoo,Teck Leong Tan,Hongmei Jin,Zhi Wei Seh J. Mater. Chem. A, 2018,6, 21885-21890
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Hongxia Li,Aikifa Raza,Qiaoyu Ge,Jin-You Lu,TieJun Zhang Soft Matter, 2020,16, 6841-6849
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Yi Cao,Yujiao Xiahou,Lixiang Xing,Xiang Zhang,Hong Li,ChenShou Wu,Haibing Xia Nanoscale, 2020,12, 20456-20466
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