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    CAS-98-73-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 98-73-7, 4-(tert-butyl)benzoic acid, P-tert-butylbenzoic acid, Tbba, Benzoic acid, 4-(1,1-dimethylethyl)-, Benzoic acid, p-tert-butyl-
    Molecular Formula
    C11H14O2
    Molecular Weight
    178.23  g/mol
    InChI Key
    KDVYCTOWXSLNNI-UHFFFAOYSA-N
    FDA UNII
    43Z7T3VN0R
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-tert-butylbenzoic acid
    2.1.2 InChI
    InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
    2.1.3 InChI Key
    KDVYCTOWXSLNNI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)C1=CC=C(C=C1)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    43Z7T3VN0R
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4-tert-butylbenzoic Acid, Aluminum Salt

    2. 4-tert-butylbenzoic Acid, Barium Salt

    3. 4-tert-butylbenzoic Acid, Calcium Salt

    4. 4-tert-butylbenzoic Acid, Magnesium Salt

    5. 4-tert-butylbenzoic Acid, Potassium Salt

    6. 4-tert-butylbenzoic Acid, Sodium Salt

    7. 4-tert-butylbenzoic Acid, Zinc Salt

    8. Para-tert-butylbenzoic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. 98-73-7

    2. 4-(tert-butyl)benzoic Acid

    3. P-tert-butylbenzoic Acid

    4. Tbba

    5. Benzoic Acid, 4-(1,1-dimethylethyl)-

    6. Benzoic Acid, P-tert-butyl-

    7. 4-t-butylbenzoic Acid

    8. 4-tert-butyl-benzoic Acid

    9. P-t-butylbenzoic Acid

    10. Nsc 4802

    11. Kyselina P-terc.butylbenzoova

    12. 4-(1,1-dimethylethyl)benzoic Acid

    13. Chembl93746

    14. 43z7t3vn0r

    15. Chebi:34443

    16. Nsc-4802

    17. Mfcd00002563

    18. 4-tert-butylbenzoate

    19. 4-tert-butylbenzoicacid

    20. Benzoic Acid, 4-tert-butyl-

    21. Hsdb 5321

    22. Einecs 202-696-3

    23. 4-(tert-butyl)benzoicacid

    24. Kyselina P-terc.butylbenzoova [czech]

    25. Brn 0607545

    26. Unii-43z7t3vn0r

    27. Ai3-28522

    28. Ccris 9443

    29. 4-t-butylbenzoate

    30. P-t-butyl Benzoic Acid

    31. P-sec-butylbenzoic Acid

    32. 4-t-butyl Benzoic Acid

    33. 4-tert -butylbenzoic Acid

    34. 4-tert-butyl Benzoic Acid

    35. P-(t-butyl)-benzoic Acid

    36. Ec 202-696-3

    37. 4-tertiary-butylbenzoic Acid

    38. Dsstox_cid_20703

    39. Dsstox_rid_79554

    40. Dsstox_gsid_40703

    41. Schembl36693

    42. 4-(tert-butyl)-benzoic Acid

    43. 4-~{tert}-butylbenzoic Acid

    44. 4-09-00-01884 (beilstein Handbook Reference)

    45. Bidd:er0699

    46. Benzoic Acid,1-dimethylethyl)-

    47. Dtxsid0040703

    48. 4-tert-butylbenzoic Acid, 99%

    49. Nsc4802

    50. P-tert-butylbenzoic Acid, 99%

    51. Benzoic Acid,4-tert.butyl

    52. Zinc388305

    53. Tox21_301337

    54. Bdbm50405320

    55. Stk724072

    56. 4-t-butylbenzoic Acid [inci]

    57. Akos000160810

    58. Bs-3966

    59. Cs-w017327

    60. Wln: Qvr Xx1 & 1 & 1

    61. Cas-98-73-7

    62. P-tert-butylbenzoic Acid [hsdb]

    63. P-tert-butylphenylcarboxylic Acid

    64. Ncgc00164066-01

    65. Ncgc00255598-01

    66. Ac-10999

    67. Sy002549

    68. Am20060764

    69. B0717

    70. Bb 0221132

    71. Ft-0619495

    72. D77809

    73. Q2823226

    74. W-100065

    75. F2191-0110

    76. Z256708702

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 178.23 g/mol
    Molecular Formula C11H14O2
    XLogP33.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass178.099379685 g/mol
    Monoisotopic Mass178.099379685 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity183
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Absorption, Distribution and Excretion

    ...NOT ABSORBED THROUGH SKIN /FROM TABLE/

    Patty, F. (ed.). Industrial Hygiene and Toxicology: Volume II: Toxicology. 2nd ed. New York: Interscience Publishers, 1963., p. 1838