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89843-49-2 | 1H-Benzimidazole, 6-nitro-2-(trifluoromethyl)-
CAS No: 89843-49-2 Catalog No: AG003XGZ MDL No:
Product Description
Catalog Number:
AG003XGZ
Chemical Name:
1H-Benzimidazole, 6-nitro-2-(trifluoromethyl)-
CAS Number:
89843-49-2
Molecular Formula:
C8H4F3N3O2
Molecular Weight:
231.1315
IUPAC Name:
6-nitro-2-(trifluoromethyl)-1H-benzimidazole
InChI:
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:
[O-][N+](=O)c1ccc2c(c1)[nH]c(n2)C(F)(F)F
Properties
Complexity:
291
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.026g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
231.134g/mol
Monoisotopic Mass:
231.026g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
74.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
Literature
| Title | Journal |
|---|---|
| 5-Nitro-2-trifluoro-methyl-1H-benzimidazole monohydrate. | Acta crystallographica. Section E, Structure reports online 20120501 |
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