Cas no 4264-04-4 (Isoxazole, 3-(3-nitrophenyl)-)
Isoxazole, 3-(3-nitrophenyl)- structure
Product Name:Isoxazole, 3-(3-nitrophenyl)-
CAS No:4264-04-4
MF:C9H6N2O3
MW:190.15554189682
CID:1515116
PubChem ID:15914201
Update Time:2025-04-21
Isoxazole, 3-(3-nitrophenyl)- Chemical and Physical Properties
Names and Identifiers
-
- Isoxazole, 3-(3-nitrophenyl)-
- 3-nitrophenylisoxazole
- DB-314494
- 3-(3-nitrophenyl)-1,2-oxazole
- 3-(3-nitrophenyl)isoxazole
- 3-(3-nitro-phenyl)-isoxazole
- 3-(3-nitrophenyl)-isoxazole
- DTXSID40579341
- SCHEMBL2653441
- 4264-04-4
-
- Inchi： 1S/C9H6N2O3/c12-11(13)8-3-1-2-7(6-8)9-4-5-14-10-9/h1-6H
- InChI Key： NHPMUEYBXLLTMC-UHFFFAOYSA-N
- SMILES： O1C=CC(C2C=CC=C(C=2)[N+](=O)[O-])=N1
Computed Properties
- Exact Mass: 190.03788
- Monoisotopic Mass: 190.03784206g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 14
- Rotatable Bond Count: 1
- Complexity: 217
- 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: 1.9
- Topological Polar Surface Area: 71.8?2
Experimental Properties
- PSA: 69.17
Isoxazole, 3-(3-nitrophenyl)- Related Literature
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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Christopher B. Rodell,Christopher B. Highley,Minna H. Chen,Neville N. Dusaj,Chao Wang,Lin Han,Jason A. Burdick Soft Matter, 2016,12, 7839-7847
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Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
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