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    CAS 23056-39-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 23056-39-5, 2-chloro-3-nitro-4-picoline, 2-chloro-3-nitro-4-methylpyridine, Pyridine, 2-chloro-4-methyl-3-nitro-, Mfcd00012347, Nsc402977
    Molecular Formula
    C6H5ClN2O2
    Molecular Weight
    172.57  g/mol
    InChI Key
    JHARVUVBTAAPLA-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-chloro-4-methyl-3-nitropyridine
    2.1.2 InChI
    InChI=1S/C6H5ClN2O2/c1-4-2-3-8-6(7)5(4)9(10)11/h2-3H,1H3
    2.1.3 InChI Key
    JHARVUVBTAAPLA-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C(=NC=C1)Cl)[N+](=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 23056-39-5

    2. 2-chloro-3-nitro-4-picoline

    3. 2-chloro-3-nitro-4-methylpyridine

    4. Pyridine, 2-chloro-4-methyl-3-nitro-

    5. Mfcd00012347

    6. Nsc402977

    7. 2-chloro-3-nitro4-picoline

    8. Schembl541578

    9. Dtxsid30323072

    10. 2-chlor-4-methyl-3-nitropyridin

    11. Act01484

    12. Bcp07287

    13. Zinc1595321

    14. Akos005145616

    15. Ac-5434

    16. Cs-w020672

    17. Nsc 402977

    18. Nsc-402977

    19. Pb12972

    20. Ps-4628

    21. Sy008500

    22. 2-chloro-4-methyl-3-nitropyridine, 99%

    23. Db-005221

    24. Am20070053

    25. Ft-0601488

    26. En300-77834

    27. 056c395

    28. W-206804

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 172.57 g/mol
    Molecular Formula C6H5ClN2O2
    XLogP32
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count0
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area58.7
    Heavy Atom Count11
    Formal Charge0
    Complexity159
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1