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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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ACTIVE PHARMA INGREDIENTS

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Chemistry

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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

Chlorothymol

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 Formula	C₁₀H₁₃ClO
Molecular Weight	184.66 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	184.0654927 g/mol
Monoisotopic Mass	184.0654927 g/mol
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	147
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