CAS 401-99-0

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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

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 Formula	C₇H₃F₃N₂O₄
Molecular Weight	236.10 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	0
Exact Mass	236.00449107 g/mol
Monoisotopic Mass	236.00449107 g/mol
Topological Polar Surface Area	91.6 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	274
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1