Cas no 25174-09-8 (Benzonitrile, 2,3-dimethoxy-5-nitro-)
25174-09-8 structure
Product Name:Benzonitrile, 2,3-dimethoxy-5-nitro-
CAS No:25174-09-8
MF:C9H8N2O4
MW:208.170822143555
CID:1421041
PubChem ID:12028173
Update Time:2025-04-20
Benzonitrile, 2,3-dimethoxy-5-nitro- Chemical and Physical Properties
Names and Identifiers
-
- Benzonitrile, 2,3-dimethoxy-5-nitro-
- 2,3-dimethoxy-5-nitrobenzonitrile
- DTXSID40476068
- AKOS005151414
- SCHEMBL20589392
- 25174-09-8
-
- Inchi： 1S/C9H8N2O4/c1-14-8-4-7(11(12)13)3-6(5-10)9(8)15-2/h3-4H,1-2H3
- InChI Key： PRPCOLXLKKAWCF-UHFFFAOYSA-N
- SMILES： O(C)C1C(C#N)=CC(=CC=1OC)[N+](=O)[O-]
Computed Properties
- Exact Mass: 208.04844
- Monoisotopic Mass: 208.04840674g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 15
- Rotatable Bond Count: 2
- Complexity: 280
- 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: 1.4
- Topological Polar Surface Area: 88.1?2
Experimental Properties
- PSA: 85.39
Benzonitrile, 2,3-dimethoxy-5-nitro- Related Literature
-
Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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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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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
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Dan Yang,Yanping Zhou,Xianhong Rui,Jixin Zhu,Ziyang Lu,Eileen Fong,Qingyu Yan RSC Adv., 2013,3, 14960-14962
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