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2D Structure
Also known as: 401-99-0, 1,3-dinitro-5-(trifluoromethyl)benzene, Benzene, 1,3-dinitro-5-(trifluoromethyl)-, Alpha,alpha,alpha-trifluoro-3,5-dinitrotoluene, Chembl380842, Einecs 206-935-2
Molecular Formula
C7H3F3N2O4
Molecular Weight
236.10  g/mol
InChI Key
QZADIXWDDVQVKM-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1,3-dinitro-5-(trifluoromethyl)benzene
2.1.2 InChI
InChI=1S/C7H3F3N2O4/c8-7(9,10)4-1-5(11(13)14)3-6(2-4)12(15)16/h1-3H
2.1.3 InChI Key
QZADIXWDDVQVKM-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 401-99-0

2. 1,3-dinitro-5-(trifluoromethyl)benzene

3. Benzene, 1,3-dinitro-5-(trifluoromethyl)-

4. Alpha,alpha,alpha-trifluoro-3,5-dinitrotoluene

5. Chembl380842

6. Einecs 206-935-2

7. Mfcd00007233

8. Ai3-28908

9. 3,5-dinitro-benzotrifluoride

10. Schembl1005841

11. Dtxsid40193142

12. 3,5-dinitrobenzotrifluoride, 99%

13. Zinc2166808

14. 3,5-?dinitrobenzotrifluoride, 98%

15. Bdbm50182126

16. Akos001022943

17. 1,3-dinitro-5-trifluoromethyl-benzene

18. Ac-2899

19. Ps-10451

20. Am20060919

21. D2699

22. Ft-0614719

23. 3,5-dinitro-alpha,alpha,alpha-trifluorotoluene

24. W-106379

2.3 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 236.10 g/mol
Molecular Formula C7H3F3N2O4
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count0
Exact Mass236.00449107 g/mol
Monoisotopic Mass236.00449107 g/mol
Topological Polar Surface Area91.6 Ų
Heavy Atom Count16
Formal Charge0
Complexity274
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1