CAS 49708-81-8

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Chemistry

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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

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 Formula	C₁₃H₁₅ClO₂
Molecular Weight	238.71 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	238.0760574 g/mol
Monoisotopic Mass	238.0760574 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	238
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