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    Technical details about CAS 401-99-0, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 401-99-0

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    PharmaCompass

    Farmhispania Group, a leading European CDMO in HPAPI Technologies & High Potency Fermentation.

    One Pharma aims to be one of the leading generic companies in Europe.

    2D Structure
    1. 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
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