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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

CAS 401-99-0
1 2D Structure

CAS 401-99-0

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

BUILDING BLOCK

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