Cas no 62754-22-7 (Benzoic acid, 3,4-dinitro-, 1,1-dimethylethyl ester)
62754-22-7 structure
Product Name:Benzoic acid, 3,4-dinitro-, 1,1-dimethylethyl ester
CAS No:62754-22-7
MF:C11H12N2O6
MW:268.222783088684
CID:432498
PubChem ID:20551560
Update Time:2025-04-19
Benzoic acid, 3,4-dinitro-, 1,1-dimethylethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 3,4-dinitro-, 1,1-dimethylethyl ester
- tert-butyl 3,4-dinitrobenzoate
- SCHEMBL11247732
- 62754-22-7
- SETXXIKWSUYINZ-UHFFFAOYSA-N
- t-butyl 3,4-dinitrobenzoate
- DTXSID00608601
-
- Inchi： 1S/C11H12N2O6/c1-11(2,3)19-10(14)7-4-5-8(12(15)16)9(6-7)13(17)18/h4-6H,1-3H3
- InChI Key： SETXXIKWSUYINZ-UHFFFAOYSA-N
- SMILES： O(C(C1C=CC(=C(C=1)[N+](=O)[O-])[N+](=O)[O-])=O)C(C)(C)C
Computed Properties
- Exact Mass: 268.06956
- Monoisotopic Mass: 268.06953611g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 19
- Rotatable Bond Count: 3
- Complexity: 378
- 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: 118?2
Experimental Properties
- PSA: 112.58
Benzoic acid, 3,4-dinitro-, 1,1-dimethylethyl ester Related Literature
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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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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
62754-22-7 (Benzoic acid, 3,4-dinitro-, 1,1-dimethylethyl ester) Related Products
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