CAS 13290-96-5

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3 End Use APIs
9 Related Intermediates

Chemistry

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Also known as: 13290-96-5, Dimethyl 5-nitrobenzene-1,3-dicarboxylate, 5-nitroisophthalic acid dimethyl ester, 1,3-benzenedicarboxylic acid, 5-nitro-, dimethyl ester, 5-nitroisophthalic acid, dimethyl ester, 1,3-benzenedicarboxylic acid, 5-nitro-, 1,3-dimethyl ester

Molecular Formula

C₁₀H₉NO₆

Molecular Weight

239.18 g/mol

InChI Key

GGTSJKFPGKFLCZ-UHFFFAOYSA-N

FDA UNII

AM7XSW83FE

1 2D Structure

CAS 13290-96-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

dimethyl 5-nitrobenzene-1,3-dicarboxylate

2.1.2 InChI

InChI=1S/C10H9NO6/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)11(14)15/h3-5H,1-2H3

2.1.3 InChI Key

GGTSJKFPGKFLCZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

AM7XSW83FE

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 13290-96-5

2. Dimethyl 5-nitrobenzene-1,3-dicarboxylate

3. 5-nitroisophthalic Acid Dimethyl Ester

4. 1,3-benzenedicarboxylic Acid, 5-nitro-, Dimethyl Ester

5. 5-nitroisophthalic Acid, Dimethyl Ester

6. 1,3-benzenedicarboxylic Acid, 5-nitro-, 1,3-dimethyl Ester

7. Isophthalic Acid, 5-nitro-, Dimethyl Ester

8. 1,3-dimethyl 5-nitrobenzene-1,3-dicarboxylate

9. Mfcd00008429

10. Am7xsw83fe

11. 5-nitro-1,3-benzenedicarboxylic Acid Dimethyl Ester

12. Nsc-93786

13. Einecs 236-307-3

14. 5-nitro Dimethyl Isophthalate

15. Nsc 93786

16. Dimethyl,5-nitroisophthalate

17. Brn 2140916

18. Dimethyl 5-nitro-1,3-benzenedicarboxylate

19. Unii-am7xsw83fe

20. Dimethyl-5-nitroisophthalat

21. Ec 236-307-3

22. 4-09-00-03299 (beilstein Handbook Reference)

23. Dimethyl 5-nitro-isophthalate

24. Schembl561284

25. 1, 5-nitro-, Dimethyl Ester

26. Dtxsid3065403

27. Ggtsjkfpgkflcz-uhfffaoysa-

28. Dimethyl 5-nitroisophthalate 98+%

29. Dimethyl 5-nitroisophthalate, 98%

30. Dimethyl-5-nitroisophthalate

31. Nsc93786

32. Ac7851

33. Stk387129

34. Akos005441643

35. Ac-8406

36. Am85558

37. Gs-5892

38. Sy002380

39. Db-029670

40. Cs-0010338

41. N0567

42. Ns00005177

43. En300-18049855

44. 5-nitrobenzene-1,3-dicarboxylic Acid Dimethyl Ester

45. W-108305

46. Dimethyl 5-nitroisophthalate, Pestanal(r), Analytical Standard

47. Inchi=1/c10h9no6/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)11(14)15/h3-5h,1-2h3

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₉NO₆
Molecular Weight	239.18 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	98.4
Heavy Atom Count	17
Formal Charge	0
Complexity	299
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