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    Chemistry

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    Also known as: 1056196-56-5, 3',4',5'-trifluoro-2-nitro-1,1'-biphenyl, 3,4,5-trifluoro-2'-nitrobiphenyl, 2-nitro-3',4',5'-trifluorobiphenyl, Schembl1558911, Lfadbbpcvqxylw-uhfffaoysa-n
    Molecular Formula
    C12H6F3NO2
    Molecular Weight
    253.18  g/mol
    InChI Key
    LFADBBPCVQXYLW-UHFFFAOYSA-N
    CAS 1056196-56-5
    1 2D Structure

    CAS 1056196-56-5

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1,2,3-trifluoro-5-(2-nitrophenyl)benzene
    2.1.2 InChI
    InChI=1S/C12H6F3NO2/c13-9-5-7(6-10(14)12(9)15)8-3-1-2-4-11(8)16(17)18/h1-6H
    2.1.3 InChI Key
    LFADBBPCVQXYLW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C(=C1)C2=CC(=C(C(=C2)F)F)F)[N+](=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1056196-56-5

    2. 3',4',5'-trifluoro-2-nitro-1,1'-biphenyl

    3. 3,4,5-trifluoro-2'-nitrobiphenyl

    4. 2-nitro-3',4',5'-trifluorobiphenyl

    5. Schembl1558911

    6. Lfadbbpcvqxylw-uhfffaoysa-n

    7. Dtxsid301276916

    8. Ac9501

    9. Mfcd32215004

    10. Sy261968

    11. 1,2,3-trifluoro-5-(2-nitrophenyl)benzene

    12. 3?,4?,5?-trifluoro-2-nitro-1,1?-biphenyl

    13. 3 Inverted Exclamation Mark ,4 Inverted Exclamation Mark ,5 Inverted Exclamation Mark -trifluoro-2-nitro-1,1 Inverted Exclamation Mark -biphenyl

    2.3 Create Date
    2011-04-04
    3 Chemical and Physical Properties
    Molecular Weight 253.18 g/mol
    Molecular Formula C12H6F3NO2
    XLogP33.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count1
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area45.8
    Heavy Atom Count18
    Formal Charge0
    Complexity298
    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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