CAS 98-73-7

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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

CAS 98-73-7

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 Formula	C₁₁H₁₄O₂
Molecular Weight	178.23 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	178.099379685 g/mol
Monoisotopic Mass	178.099379685 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	183
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1