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    Technical details about Tox21_300909, learn more about the structure, uses, toxicity, action, side effects and more

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    Tox21_300909

    PRICE INFORMATION

    MARKET PLACE

    PharmaCompass

    Phyton is a World Leader in Plant Cell Fermentation Technology and Commercial Manufacturing.

    Athena Pharmaceutiques is a Partner of Choice for Drug Delivery & Life Cycle Management.

    2D Structure
    1. Also known as: 89-68-9, 6-chlorothymol, 4-chloro-2-isopropyl-5-methylphenol, 4-chlorothymol, Chlorthymol, Thymol, 6-chloro-
    Molecular Formula
    C10H13ClO
    Molecular Weight
    184.66  g/mol
    InChI Key
    KFZXVMNBUMVKLN-UHFFFAOYSA-N
    FDA UNII
    LJ25TI0CVT
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-chloro-5-methyl-2-propan-2-ylphenol
    2.1.2 InChI
    InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3
    2.1.3 InChI Key
    KFZXVMNBUMVKLN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=C(C=C1Cl)C(C)C)O
    2.2 Other Identifiers
    2.2.1 UNII
    LJ25TI0CVT
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 89-68-9

    2. 6-chlorothymol

    3. 4-chloro-2-isopropyl-5-methylphenol

    4. 4-chlorothymol

    5. Chlorthymol

    6. Thymol, 6-chloro-

    7. Phenol, 4-chloro-5-methyl-2-(1-methylethyl)-

    8. 4-chloro-6-isopropyl-3-methylphenol

    9. 4-chlor-2-isopropyl-5-methylphenol

    10. 4-chloro-5-methyl-2-propan-2-ylphenol

    11. 4-chloro-5-methyl-2-(propan-2-yl)phenol

    12. 4-chloro-5-methyl-2-(1-methylethyl)phenol

    13. Nsc-4964

    14. Lj25ti0cvt

    15. 4-chloro-2-isopropyl-5-methyl-phenol

    16. Nsc-406261

    17. Ncgc00159384-02

    18. Ncgc00159384-04

    19. Dsstox_cid_21547

    20. Dsstox_rid_79774

    21. Dsstox_gsid_41547

    22. Caswell No. 216

    23. Cas-89-68-9

    24. Chlorothymol [nf]

    25. Einecs 201-930-1

    26. Unii-lj25ti0cvt

    27. Epa Pesticide Chemical Code 080403

    28. Nsc 406261

    29. Brn 2084453

    30. Ai3-00120

    31. Pioral (tn)

    32. Monochlorothymol

    33. Chlorothymol [mi]

    34. Chlorothymol [inci]

    35. Chlorothymol [mart.]

    36. 4-06-00-03344 (beilstein Handbook Reference)

    37. Bidd:er0220

    38. Chlorothymol [who-dd]

    39. Schembl159122

    40. Caniprevent [veterinary] (tn)

    41. Zinc1130

    42. Chembl1441646

    43. Dtxsid2041547

    44. Nsc4964

    45. Tox21_111622

    46. Tox21_300909

    47. Mfcd00002326

    48. Nsc406261

    49. Stk701337

    50. 2-chloro-6-isopropyl-3-methyl-phenol

    51. Akos000120533

    52. Tox21_111622_1

    53. Ncgc00159384-03

    54. Ncgc00159384-05

    55. Ncgc00254813-01

    56. 4-chloro-2-isopropyl-5-methylphenol, 99%

    57. Ft-0618272

    58. D07681

    59. D89230

    60. A843280

    61. Sr-01000944417

    62. Q3680956

    63. Sr-01000944417-1

    64. Z1317839152

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 184.66 g/mol
    Molecular Formula C10H13ClO
    XLogP33.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count1
    Exact Mass184.0654927 g/mol
    Monoisotopic Mass184.0654927 g/mol
    Topological Polar Surface Area20.2 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity147
    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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