Cas no 129681-59-0 (5-Isoxazoleacetonitrile, 3-phenyl-)
129681-59-0 structure
Product Name:5-Isoxazoleacetonitrile, 3-phenyl-
CAS No:129681-59-0
MF:C11H8N2O
MW:184.19402217865
CID:1224829
PubChem ID:14815000
Update Time:2025-04-20
5-Isoxazoleacetonitrile, 3-phenyl- Chemical and Physical Properties
Names and Identifiers
-
- 5-Isoxazoleacetonitrile, 3-phenyl-
- 2-(3-phenyl-1,2-oxazol-5-yl)acetonitrile
- 129681-59-0
- DTXSID60564335
- 2-(3-Phenylisoxazol-5-yl)acetonitrile
- (3-Phenyl-1,2-oxazol-5-yl)acetonitrile
- SCHEMBL5281419
-
- Inchi： 1S/C11H8N2O/c12-7-6-10-8-11(13-14-10)9-4-2-1-3-5-9/h1-5,8H,6H2
- InChI Key： UPJIQZTTYXDTIF-UHFFFAOYSA-N
- SMILES： O1C(CC#N)=CC(C2C=CC=CC=2)=N1
Computed Properties
- Exact Mass: 184.06374
- Monoisotopic Mass: 184.063662883g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 2
- Complexity: 227
- 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: 1.7
- Topological Polar Surface Area: 49.8?2
Experimental Properties
- PSA: 49.82
5-Isoxazoleacetonitrile, 3-phenyl- Related Literature
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
-
Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
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Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
-
Amit Kumar Majhi,Subbarao Kanchi,V. Venkataraman,K. G. Ayappa,Prabal K. Maiti Soft Matter, 2015,11, 8632-8640
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