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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 92-55-7, 5-nitro-2-furaldehyde diacetate, 5-nitrofurfural diacetate, (5-nitrofuran-2-yl)methylene diacetate, 2-(diacetoxymethyl)-5-nitrofuran, 5-nitrofurfurylidene diacetate

Molecular Formula

C₉H₉NO₇

Molecular Weight

243.17 g/mol

InChI Key

HSXKWKJCZNRMJO-UHFFFAOYSA-N

FDA UNII

7X0X1KNE3Q

1 2D Structure

5-Nitro-2-Furaldehyde Diacetate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[acetyloxy-(5-nitrofuran-2-yl)methyl] acetate

2.1.2 InChI

InChI=1S/C9H9NO7/c1-5(11)15-9(16-6(2)12)7-3-4-8(17-7)10(13)14/h3-4,9H,1-2H3

2.1.3 InChI Key

HSXKWKJCZNRMJO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)OC(C1=CC=C(O1)[N+](=O)[O-])OC(=O)C

2.2 Other Identifiers

2.2.1 UNII

7X0X1KNE3Q

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 92-55-7

2. 5-nitro-2-furaldehyde Diacetate

3. 5-nitrofurfural Diacetate

4. (5-nitrofuran-2-yl)methylene Diacetate

5. 2-(diacetoxymethyl)-5-nitrofuran

6. 5-nitrofurfurylidene Diacetate

7. Nitrofuraldehyde Diacetate

8. 5-nitrofuraldehyde Diacetate

9. 5-nitro-2-furfural Diacetate

10. Methanediol, (5-nitro-2-furanyl)-, Diacetate (ester)

11. [acetyloxy-(5-nitrofuran-2-yl)methyl] Acetate

12. 5-nitro-2-furfuraldehyde Diacetate

13. 5-nitro-2-furanmethandiol Diacetate

14. 5-nitro-2-furancarboxaldehyde Diacetate

15. 2-furanmethanediol, 5-nitro-, Diacetate

16. Nsc 5411

17. Mfcd00003244

18. Nitrofurfural Diacetate

19. Methanediol, 1-(5-nitro-2-furanyl)-, 1,1-diacetate

20. 7x0x1kne3q

21. (5-nitrofuran-2-yl)methanediyl Diacetate

22. (acetyloxy)(5-nitro-2-furyl)methyl Acetate

23. Nsc-5411

24. 5-nitrofurfurylidene Di(acetate)

25. (5-nitrofuran-2-yl)methylidene Diacetate

26. Methanediol, (5-nitro-2-furanyl)-, Diacetate (ester) (8ci,9ci); 2-(diacetoxymethyl)-5-nitrofuran

27. Ccris 1191

28. Einecs 202-166-1

29. 5-nitro-2-furan Methandiol Diacetate

30. Unii-7x0x1kne3q

31. Brn 0255089

32. Ai3-23602

33. 5-nitro-2-furfural Diacetyl Acetal

34. Nifuratel Impurity A

35. (5-nitro-2-furyl)methylene Diacetate

36. Nitrofural Impurity B

37. Dsstox_cid_946

38. Maybridge1_006444

39. 5-nitro-2-furaldiacetate

40. Ec 202-166-1

41. Dsstox_rid_75882

42. Dsstox_gsid_20946

43. 2-furanmethanediol, Diacetate

44. 5-17-09-00324 (beilstein Handbook Reference)

45. Chembl402463

46. Schembl6550567

47. 5-nitrofurfural Diacetyl Acetal

48. Dtxsid5020946

49. Hms559m20

50. Hsxkwkjcznrmjo-uhfffaoysa-

51. Zinc56461

52. Nsc5411

53. 2-(diacetoxymethyl)-5-nitro-furane

54. Tox21_200727

55. Stk325717

56. (5-nitrofuran-2-yl)methylenediacetate

57. Akos000121509

58. Ds-6423

59. 5-nitro-2-furaldehyde Diacetate, 98%

60. Cas-92-55-7

61. Nitrofurfural Diacetate [usp-rs]

62. Ncgc00248811-01

63. Ncgc00258281-01

64. 5-nitro-2-furfurylidene Diacetate

65. Ac-10064

66. Sy017436

67. Ft-0620690

68. N0218

69. [acetyloxy-(5-nitro-2-furyl)methyl] Acetate

70. (5-nitro-2-furanyl)-methanediodiacetate(ester)

71. (acetyloxy)(5-nitro-2-furyl)methyl Acetate #

72. Methanediol, (5-nitro-2-furanyl)-, Diacetate

73. Nitro-5-furfurylidene Diacetate (veterinary Usage)

74. Q5804949

75. Nitrofural Impurity B, European Pharmacopoeia (ep) Reference Standard

76. Nitrofurfural Diacetate, United States Pharmacopeia (usp) Reference Standard

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₉NO₇
Molecular Weight	243.17 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	243.03790163 g/mol
Monoisotopic Mass	243.03790163 g/mol
Topological Polar Surface Area	112 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	308
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

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