Cas no 89843-49-2 (1H-Benzimidazole, 6-nitro-2-(trifluoromethyl)-)
89843-49-2 structure
Product Name:1H-Benzimidazole, 6-nitro-2-(trifluoromethyl)-
CAS No:89843-49-2
MF:C8H4F3N3O2
MW:231.131471633911
CID:587337
Update Time:2024-01-30
1H-Benzimidazole, 6-nitro-2-(trifluoromethyl)- Chemical and Physical Properties
Names and Identifiers
-
- 1H-Benzimidazole, 6-nitro-2-(trifluoromethyl)-
-
- Inchi： 1S/C8H4F3N3O2/c9-8(10,11)7-12-5-2-1-4(14(15)16)3-6(5)13-7/h1-3H,(H,12,13)
- InChI Key： FEJRBJIEEALTTL-UHFFFAOYSA-N
- SMILES： C1(C(F)(F)F)NC2=CC([N+]([O-])=O)=CC=C2N=1
Computed Properties
- Exact Mass: 231.026
- Monoisotopic Mass: 231.026
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 16
- Rotatable Bond Count: 0
- Complexity: 291
- 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: 2.7
- Topological Polar Surface Area: 74.5A^2
Experimental Properties
- Density: 1.645
- Melting Point: 154-156°C
- Boiling Point: 363.2 °C at 760 mmHg
- Flash Point: 173.5 °C
- Refractive Index: 1.434
- PSA: 74.50000
- LogP: 3.01310
1H-Benzimidazole, 6-nitro-2-(trifluoromethyl)- Related Literature
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Doug Ogrin,Laura H. van Poppel,Simon G. Bott,Andrew R. Barron Dalton Trans., 2004, 3689-3694
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Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
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Zhonghua Xiang,Chuanqi Fang,Sanhua Leng,Dapeng Cao J. Mater. Chem. A, 2014,2, 7662-7665
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Eunhak Lim,Jiyoung Heo,Seong Keun Kim Nanoscale, 2019,11, 11369-11378
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