CAS 1955-46-0

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Also known as: 1955-46-0, 5-nitroisophthalic acid monomethyl ester, Methyl 5-nitroisophthalate, Monomethyl 5-nitroisophthalate, Mono-methyl 5-nitroisophthalate, 3-methoxycarbonyl-5-nitrobenzoic acid

Molecular Formula

C₉H₇NO₆

Molecular Weight

225.15 g/mol

InChI Key

ZCRNIIJXDRYWDU-UHFFFAOYSA-N

FDA UNII

V8UVV7P68X

1 2D Structure

CAS 1955-46-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-methoxycarbonyl-5-nitrobenzoic acid

2.1.2 InChI

InChI=1S/C9H7NO6/c1-16-9(13)6-2-5(8(11)12)3-7(4-6)10(14)15/h2-4H,1H3,(H,11,12)

2.1.3 InChI Key

ZCRNIIJXDRYWDU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

V8UVV7P68X

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1955-46-0

2. 5-nitroisophthalic Acid Monomethyl Ester

3. Methyl 5-nitroisophthalate

4. Monomethyl 5-nitroisophthalate

5. Mono-methyl 5-nitroisophthalate

6. 3-methoxycarbonyl-5-nitrobenzoic Acid

7. 5-nitroisophthalic Acid, Monomethyl Ester

8. Methyl Hydrogen 5-nitroisophthalate

9. 1,3-benzenedicarboxylic Acid, 5-nitro-, Monomethyl Ester

10. Mfcd00009793

11. V8uvv7p68x

12. 1,3-benzenedicarboxylic Acid, 5-nitro-, 1-methyl Ester

13. Monomethyl-5-nitroisophthalate

14. Mono-methyl-5-nitroisophthalic Acid

15. Mono-methyl-5-nitroisophthalate

16. Monomethyl 5-nitrobenzene-1,3-dicarboxylate

17. Methyl 5-nitrohydrogen.isophthalate

18. Einecs 217-793-6

19. 3-methoxycarbonyl-5-nitro-benzoic Acid

20. Methyl5-nitroisophthalate

21. Unii-v8uvv7p68x

22. Ec 217-793-6

23. Schembl38446

24. Dtxsid50883784

25. Methyl 3-carboxy-5-nitrobenzoate

26. Bcp31398

27. Stl069446

28. 3-nitro-5-methoxycarbonylbenzoic Acid

29. Akos000119453

30. Mono-methyl 5-nitroisophthalate, 99%

31. Ab00998

32. Cs-w020559

33. 5-nitro-isophthalic Acid Monomethylester

34. 5-nitro-isophtalic Acid Mono Methyl Ester

35. 5-nitro-isophthalic Acid Monomethyl Ester

36. 5-nitroisophthalic Acid Mono-methyl Ester

37. Ac-11502

38. Sy026764

39. 5-nitro-isophthalic Acid Mono Methyl Ester

40. 3-(methoxycarbonyl)-5-nitrobenzoic Acid #

41. N0641

42. Ns00005178

43. En300-20315

44. W-107688

45. Z104477720

46. 5-nitro-1,3-benzenedicarboxylic Acid Methyl Ester

47. Mono-methyl 5-nitroisophthalate, Pestanal(r), Analytical Standard

48. Methyl Hydrogen 5-nitroisophthalate;3-nitro-5-(methoxycarbonyl)benzoic Acid;

49. 3-(methoxycarbonyl)-5-nitrobenzoic Acid;5-nitroisophthalic Acid Monomethyl Ester;monomethyl 5-nitroisophthalate

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₉H₇NO₆
Molecular Weight	225.15 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	109
Heavy Atom Count	16
Formal Charge	0
Complexity	310
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