CAS 121-71-1

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Also known as: 121-71-1, 3-hydroxyacetophenone, 1-(3-hydroxyphenyl)ethanone, M-hydroxyacetophenone, 3-acetylphenol, Ethanone, 1-(3-hydroxyphenyl)-

Molecular Formula

C₈H₈O₂

Molecular Weight

136.15 g/mol

InChI Key

LUJMEECXHPYQOF-UHFFFAOYSA-N

FDA UNII

UV3GO1D90J

3-hydroxyacetophenone is a natural product found in Dianthus caryophyllus, Panax ginseng, and Helminthostachys zeylanica with data available.

1 2D Structure

CAS 121-71-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(3-hydroxyphenyl)ethanone

2.1.2 InChI

InChI=1S/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3

2.1.3 InChI Key

LUJMEECXHPYQOF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)C1=CC(=CC=C1)O

2.2 Other Identifiers

2.2.1 UNII

UV3GO1D90J

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 121-71-1

2. 3-hydroxyacetophenone

3. 1-(3-hydroxyphenyl)ethanone

4. M-hydroxyacetophenone

5. 3-acetylphenol

6. Ethanone, 1-(3-hydroxyphenyl)-

7. 1-(3-hydroxyphenyl)ethan-1-one

8. M-acetylphenol

9. 3-hydroxy Acetophenone

10. Acetophenone, 3'-hydroxy-

11. Nsc 2440

12. Mfcd00002298

13. Uv3go1d90j

14. 3-hydroxy-acetophenone

15. 3-hydroxyphenyl Methyl Ketone

16. 1-(3-hydroxy-phenyl)-ethanone

17. Nsc-2440

18. 3-acetophenol

19. 1-(3-hydroxyphenyl)ethanone (3-hydroxyacetophenone)

20. Unii-uv3go1d90j

21. 3-ethanoylphenol

22. Nsc2440

23. 53c

24. Einecs 204-494-0

25. 3-hydroxyphenylethanone

26. 3`-hydroxyacetophenone

27. 3'-hydroxy-acetophenone

28. 3\'-hydroxyacetophenone

29. Acetaminophen Impurity I

30. Ai3-14650

31. Schembl42942

32. 1-(3-hydroxyphenyl) Ethanone

33. 3'-hydroxyacetophenone, 97%

34. Chembl404719

35. Dtxsid5059533

36. 3'-hydroxyacetophenone, >=99%

37. Zinc157435

38. Bcp24455

39. Hy-y0603

40. Str01113

41. Bbl010535

42. Stl146197

43. Akos000120755

44. Ac-3238

45. Ps-3431

46. Bp-13222

47. Sy004849

48. Db-030053

49. A0104

50. Am20050139

51. Cs-0015375

52. Ft-0615827

53. 3 Inverted Exclamation Mark -hydroxyacetophenone

54. A804776

55. Ae-562/41047023

56. 1-(3-hydroxyphenyl)ethanone;3'-hydroxyacetophenone

57. W-108450

58. Q15410155

59. F0001-0349

60. 1h-benzimidazole, 6-chloro-1-ethyl-2-methyl-5-(trifluoromethyl

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₈O₂
Molecular Weight	136.15 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	136.052429494 g/mol
Monoisotopic Mass	136.052429494 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	131
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