CAS 1882-69-5

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Also known as: 1882-69-5, 2-nitro-5-methoxybenzoic acid, Benzoic acid, 5-methoxy-2-nitro-, Mfcd00151836, 5-methoxy-nitrobenzoic acid, 6-nitro-m-anisic acid

Molecular Formula

C₈H₇NO₅

Molecular Weight

197.14 g/mol

InChI Key

URADKXVAIGMTEG-UHFFFAOYSA-N

1 2D Structure

CAS 1882-69-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-methoxy-2-nitrobenzoic acid

2.1.2 InChI

InChI=1S/C8H7NO5/c1-14-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)

2.1.3 InChI Key

URADKXVAIGMTEG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1882-69-5

2. 2-nitro-5-methoxybenzoic Acid

3. Benzoic Acid, 5-methoxy-2-nitro-

4. Mfcd00151836

5. 5-methoxy-nitrobenzoic Acid

6. 6-nitro-m-anisic Acid

7. 5-methoxy-2-nitro-benzoic Acid

8. 5-methoxy-2-nitrobenzoicacid

9. Nsc364656

10. 2-nitro-5-methoxybenzoate

11. 2-nitro-5-methoxybenzoicacid

12. Schembl269614

13. 2-nitro-5-methoxy Benzoic Acid

14. Dtxsid90320805

15. Zinc163370

16. 5-(methyloxy)-2-nitrobenzoic Acid

17. Act12273

18. Bcp28909

19. Str05879

20. 5-methoxy-2-nitrobenzoic Acid, 97%

21. Akos000147444

22. Ac-1099

23. Cs-w002435

24. Nsc 364656

25. Nsc-364656

26. Sy002263

27. Db-044670

28. Am20060092

29. Ft-0620559

30. M2245

31. En300-51143

32. A20392

33. 882m695

34. 2-nitro-5-methoxybenzoic Acid;6-nitro-m-anisicacid

35. J-012127

36. J-517682

37. 6-nitro-m-anisic Acid;2-nitro-5-methoxybenzoic Acid

38. Z90146674

39. F0001-0675

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₇NO₅
Molecular Weight	197.14 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	197.03242232 g/mol
Monoisotopic Mass	197.03242232 g/mol
Topological Polar Surface Area	92.4 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	236
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