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Also known as: 49708-81-8, 95233-37-7, Trans-4-(4-chlorophenyl)cyclohexanecarboxylic acid, 4-(4-chlorophenyl)cyclohexane-1-carboxylic acid, 1346600-43-8, (e)-4-(4-chlorophenyl)cyclohexanecarboxylic acid
Molecular Formula
C13H15ClO2
Molecular Weight
238.71  g/mol
InChI Key
NXXDIEYTMQYWJU-UHFFFAOYSA-N

CAS 49708-81-8
1 2D Structure

CAS 49708-81-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-(4-chlorophenyl)cyclohexane-1-carboxylic acid
2.1.2 InChI
InChI=1S/C13H15ClO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h5-9,11H,1-4H2,(H,15,16)
2.1.3 InChI Key
NXXDIEYTMQYWJU-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1CC(CCC1C2=CC=C(C=C2)Cl)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 49708-81-8

2. 95233-37-7

3. Trans-4-(4-chlorophenyl)cyclohexanecarboxylic Acid

4. 4-(4-chlorophenyl)cyclohexane-1-carboxylic Acid

5. 1346600-43-8

6. (e)-4-(4-chlorophenyl)cyclohexanecarboxylic Acid

7. 4-(4'-chlorophenyl)cyclohexancarboxylic Acid

8. Cyclohexanecarboxylic Acid, 4-(4-chlorophenyl)-, Trans-

9. Cyclohexanecarboxylic Acid, 4-(4-chlorophenyl)-

10. Atovaquone Related Compound 1

11. Cis-4-(4-chlorophenyl)cyclohexanecarboxylic Acid

12. 4-(4-chlorophenyl)cyclohexane Carboxylic Acid

13. Mfcd06797626

14. Trans-4-(4-chlorophenyl)cyclohexane-1-carboxylic Acid

15. (1r,4r)-4-(4-chlorophenyl)cyclohexanecarboxylic Acid

16. Atovaquone Impurity 2

17. Oprea1_374119

18. Trans-4-(4-chlorophenyl)cyclohexanecarboxylicacid

19. Schembl637532

20. Schembl918204

21. Schembl12905598

22. (1r,4r)-4-(4-chlorophenyl)cyclohexane-1-carboxylic Acid

23. Dtxsid80964358

24. Zinc105354

25. Act06715

26. Amy15196

27. Ccg-41223

28. Mfcd00665919

29. Akos005080984

30. Akos015999167

31. Zinc100003912

32. Zinc228974168

33. Ac-6139

34. Cs-w012833

35. Cs-w019411

36. Ds-0937

37. Ps-7612

38. Sb66535

39. Sb66837

40. (4-chlorophenyl)cyclohexanecarboxylic Acid

41. Sy116250

42. Db-057569

43. Ft-0616614

44. Ft-0652110

45. Ft-0664893

46. 4-(4-chlorophenyl)-cyclohexanecarboxylic Acid

47. 4-(4-chloro-phenyl)-cyclohexanecarboxylic Acid

48. 4-(4-chlorophenyl)cyclohexan-1-carboxylic Acid

49. E70394

50. 4-(4-chlorophenyl)cyclohexane-l-carboxylic Acid

51. 12n-240

52. 4-(4-chlorophenyl)-cyclohexane-1-carboxylic Acid

53. 708c818

54. A845245

55. Trans-4-(p-chlorophenyl)cyclohexanecarboxylic Acid

56. J-513486

57. Sr-01000631315-1

58. Trans-4-(4-chlorophenyl)cyclohexane Carboxylic Acid

59. Trans-4-(p-chlorophenyl)cyclohexane Carboxylic Acid

60. Trans 4-(4-chlorophenyl)cyclohexane-1-carboxylic Acid

61. 4-(4-chlorophenyl)cyclohexanecarboxylic Acid, Aldrichcpr

62. Trans 4-(4-chlorophenyl)-cyclohexane-1-carboxylic Acid

2.3 Create Date
2005-07-19
3 Chemical and Physical Properties
Molecular Weight 238.71 g/mol
Molecular Formula C13H15ClO2
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass238.0760574 g/mol
Monoisotopic Mass238.0760574 g/mol
Topological Polar Surface Area37.3 Ų
Heavy Atom Count16
Formal Charge0
Complexity238
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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