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Also known as: 99-40-1, 2-chloro-1-(3,4-dihydroxyphenyl)ethanone, 4-(chloroacetyl)catechol, 3,4-dihydroxyphenacyl chloride, Ethanone, 2-chloro-1-(3,4-dihydroxyphenyl)-, Mfcd00002200
Molecular Formula
C8H7ClO3
Molecular Weight
186.59  g/mol
InChI Key
LWTJEJCZJFZKEL-UHFFFAOYSA-N
FDA UNII
FN6949L56Q

CAS 99-40-1
1 2D Structure

CAS 99-40-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-chloro-1-(3,4-dihydroxyphenyl)ethanone
2.1.2 InChI
InChI=1S/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2
2.1.3 InChI Key
LWTJEJCZJFZKEL-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=C(C=C1C(=O)CCl)O)O
2.2 Other Identifiers
2.2.1 UNII
FN6949L56Q
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 99-40-1

2. 2-chloro-1-(3,4-dihydroxyphenyl)ethanone

3. 4-(chloroacetyl)catechol

4. 3,4-dihydroxyphenacyl Chloride

5. Ethanone, 2-chloro-1-(3,4-dihydroxyphenyl)-

6. Mfcd00002200

7. Chloromethyl 3,4-dihydroxyphenyl Ketone

8. Chembl105609

9. .alpha.-chloro-3',4'-dihydroxyacetophenone

10. Chebi:51844

11. Fn6949l56q

12. Nsc-13905

13. Nsc-17869

14. .alpha.-chloro-3,4-dihydroxyacetophenone

15. Acetophenone, 2-chloro-3',4'-dihydroxy-

16. 3',4'-dihydroxy-2-chloroacetophenone

17. Unii-fn6949l56q

18. Nsc17869

19. Einecs 202-754-8

20. 3,4-dihydroxy-alpha-chloroacetophenone

21. 4-chloroacetylcatechol

22. 4-chloroacetyl-catechol

23. Noradrenaline Impurity E

24. Ai3-25258

25. 4-chloroacetylpyrocatechol

26. 4-(chloroacetyl)-catechol

27. 4-(chloroacetyl)pyrocatechol

28. Schembl43409

29. 4-(2-chloroacetyl)pyrocatechol

30. Dtxsid90243929

31. Act00623

32. Albb-019715

33. Amy21828

34. Nsc13905

35. Zinc1592068

36. 2-chloro-3'4'-dihydroxyacetophenone

37. Bbl011663

38. Bdbm50119688

39. Nsc 13905

40. Nsc 17869

41. Stk077070

42. 2-chloro-3'4'-dihydroxy-acetophenone

43. 2-chloro3',4'-ddihydroxyacetophenone

44. Akos000120697

45. 2-chloro-3',4'-dihydroxylacetophenone

46. 4-(chloroacetyl)-1,2-dihydroxybenzene

47. Ac-7480

48. Cs-w016884

49. 2-chloro-3'',4''-dihydroxyacetophenone

50. Ncgc00184201-01

51. Ncgc00184201-02

52. Alpha-chloro-3',4'-dihydroxyacetophenone

53. As-18630

54. Sy049311

55. Upcmld0enat0516-6643:001

56. 1-chloroacetyl-3,4-dihydroxybenzene

57. Ft-0611705

58. 2-chloro-1-(3,4-dihydroxyphenyl)ethanone #

59. 2-chloro-3',4'-dihydroxyacetophenone, 97%

60. O10915

61. A846017

62. At-051/43421153

63. W-100038

64. 2-chloro-1-(3,4-dihydroxyphenyl)-1-ethanone

65. Acetophenone, .alpha.-chloro-3,4-dihydroxy-

66. Noradrenaline Tartrate Impurity E [ep Impurity]

67. Q27122818

68. F0001-2334

69. Noradrenaline Impurity E, European Pharmacopoeia (ep) Reference Standard

70. 2-chloro-3',4'-dihydroxyacetophenone;2-chloro-1-(3,4-dihydroxyphenyl)ethanone

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 186.59 g/mol
Molecular Formula C8H7ClO3
XLogP32.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass186.0083718 g/mol
Monoisotopic Mass186.0083718 g/mol
Topological Polar Surface Area57.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity172
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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