1,2-dinitro-3-(trifluoromethyl)benzene; trifluoromethylbenzene; hydrate

Systemtic Name: 1,2-dinitro-3-(trifluoromethyl)benzene; trifluoromethylbenzene; hydrate Openeye Name: 1,2-dinitro-3-(trifluoromethyl)benzene; trifluoromethylbenzene; hydrate CAS Name: 1,2-dinitro-3-(trifluoromethyl)benzene; trifluoromethylbenzene; hydrate IUPAC Name: 1,2-dinitro-3-(trifluoromethyl)benzene; trifluoromethylbenzene; hydrate Traditional Name: 1,2-dinitro-3-(trifluoromethyl)benzene; trifluoromethylbenzene; hydrate Formula: C14H10F6N2O5 MolecularWeight: 400.230019

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(F)(F)F.C1=CC(=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F.O

Isomeric SMILES

C1=CC=C(C=C1)C(F)(F)F.C1=CC(=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F.O

InChI

InChI=1S/C7H3F3N2O4.C7H5F3.H2O/c8-7(9,10)4-2-1-3-5(11(13)14)6(4)12(15)16;8-7(9,10)6-4-2-1-3-5-6;/h1-3H;1-5H;1H2