CAS 99-40-1

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Chemistry

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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

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 Formula	C₈H₇ClO₃
Molecular Weight	186.59 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	186.0083718 g/mol
Monoisotopic Mass	186.0083718 g/mol
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	172
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