Cas no 102516-88-1 (1H-Benzimidazole,2-(1,1-dimethylethyl)-6-nitro-)
102516-88-1 structure
Product Name:1H-Benzimidazole,2-(1,1-dimethylethyl)-6-nitro-
CAS No:102516-88-1
MF:C11H13N3O2
MW:219.239822149277
CID:187232
Update Time:2024-01-26
1H-Benzimidazole,2-(1,1-dimethylethyl)-6-nitro- Chemical and Physical Properties
Names and Identifiers
-
- 1H-Benzimidazole,2-(1,1-dimethylethyl)-6-nitro-
- 1H-Benzimidazole,2-(1,1-dimethylethyl)-5-nitro- (9CI)
- NSC 135993
- 1H-Benzimidazole, 2-(1,1-dimethylethyl)-6-nitro-
-
- Inchi： 1S/C11H13N3O2/c1-11(2,3)10-12-8-5-4-7(14(15)16)6-9(8)13-10/h4-6H,1-3H3,(H,12,13)
- InChI Key： GCTRLJKQRNSIOZ-UHFFFAOYSA-N
- SMILES： C1(C(C)(C)C)NC2=CC([N+]([O-])=O)=CC=C2N=1
Computed Properties
- Exact Mass: 219.10089
- Monoisotopic Mass: 219.101
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 1
- Complexity: 282
- 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: 3.5
Experimental Properties
- Density: 1.262±0.06 g/cm3(Predicted)
- Boiling Point: 427.2±18.0 °C(Predicted)
- PSA: 71.82
- pka: 9.88±0.10(Predicted)
1H-Benzimidazole,2-(1,1-dimethylethyl)-6-nitro- Related Literature
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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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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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
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