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    Technical details about MolPort-001-792-236, learn more about the structure, uses, toxicity, action, side effects and more

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    MolPort-001-792-236

    APIs // Active Pharmaceutical Ingredients

    PharmaCompass

    Minakem offers CDMO services for API & HPAPI, generics, regulatory expertise, track record performance & FDA & GMP certifications.

    ChemWerth works in generic API development & supply, non-infringement patent strategy development and regulatory support.

    2D Structure
    Also known as: 43076-61-5, 1-(4-(tert-butyl)phenyl)-4-chlorobutan-1-one, 1-(4-tert-butylphenyl)-4-chlorobutan-1-one, 4'-tertbutyl-4-chlorobutyrophenone, 1-(4-tert-butylphenyl)-4-chloro-1-butanone, Einecs 256-077-8
    Molecular Formula
    C14H19ClO
    Molecular Weight
    238.75  g/mol
    InChI Key
    RLKSQLJFGCDUOX-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(4-tert-butylphenyl)-4-chlorobutan-1-one
    2.1.2 InChI
    InChI=1S/C14H19ClO/c1-14(2,3)12-8-6-11(7-9-12)13(16)5-4-10-15/h6-9H,4-5,10H2,1-3H3
    2.1.3 InChI Key
    RLKSQLJFGCDUOX-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)C1=CC=C(C=C1)C(=O)CCCCl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 43076-61-5

    2. 1-(4-(tert-butyl)phenyl)-4-chlorobutan-1-one

    3. 1-(4-tert-butylphenyl)-4-chlorobutan-1-one

    4. 4'-tertbutyl-4-chlorobutyrophenone

    5. 1-(4-tert-butylphenyl)-4-chloro-1-butanone

    6. Einecs 256-077-8

    7. Butyrophenone Derivative

    8. Dsstox_cid_31534

    9. Dsstox_rid_97419

    10. Dsstox_gsid_57745

    11. Schembl2240591

    12. 4-chloro-1-[4-(1,1-dimethylethyl)phenyl]- 1-butanone

    13. Chembl3185627

    14. Dtxsid1057745

    15. P-t-butyl-gamma-chlorobutyrophenone

    16. Zinc2162166

    17. Tox21_113820

    18. 4-chloro-4'-tert-butylbutyrophenone

    19. Mfcd00018996

    20. 4' -tert-butyl-4-chlorobutyrophenone

    21. 4-tert-butyl-gamma-chlorobutyrophenone

    22. 4\'-tert-butyl-4-chlorobutyrophenone

    23. Akos009159383

    24. Cs-w009484

    25. 4'-tert-butyl-gamma-chlorobutyrophenone

    26. Ncgc00253699-01

    27. Ac-15785

    28. Bs-16808

    29. 4'-tert-butyl-4-chlorobutyrophenone, 98%

    30. Cas-43076-61-5

    31. Db-051023

    32. B3144

    33. Ft-0619486

    34. D88988

    35. 1-(4-tert-butyl-phenyl)-4-chloro-butan-1-one

    36. 4-chloro-1(1,1-dimethylethyl)phenyl-1-butanone

    37. Sr-01000944766

    38. Sr-01000944766-1

    39. W-110982

    40. 4 -chloro-1-[4-(1,1-dimethylethyl)phenyl]-1-butanone

    41. F0001-1187

    2.3 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 238.75 g/mol
    Molecular Formula C14H19ClO
    XLogP34.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count5
    Exact Mass238.1124429 g/mol
    Monoisotopic Mass238.1124429 g/mol
    Topological Polar Surface Area17.1 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity221
    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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