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Also known as: 636-93-1, 5-nitroguaiacol, Phenol, 2-methoxy-5-nitro-, 2-methoxy-5-nitro-phenol, 3-hydroxy-4-methoxynitrobenzene, 2-hydroxy-4-nitroanisole
Molecular Formula
C7H7NO4
Molecular Weight
169.13  g/mol
InChI Key
KXKCTSZYNCDFFG-UHFFFAOYSA-N
FDA UNII
E5T11I2JUB

CAS 636-93-1
1 2D Structure

CAS 636-93-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-methoxy-5-nitrophenol
2.1.2 InChI
InChI=1S/C7H7NO4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3
2.1.3 InChI Key
KXKCTSZYNCDFFG-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC1=C(C=C(C=C1)[N+](=O)[O-])O
2.2 Other Identifiers
2.2.1 UNII
E5T11I2JUB
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 636-93-1

2. 5-nitroguaiacol

3. Phenol, 2-methoxy-5-nitro-

4. 2-methoxy-5-nitro-phenol

5. 3-hydroxy-4-methoxynitrobenzene

6. 2-hydroxy-4-nitroanisole

7. Mfcd00015561

8. E5t11i2jub

9. Unii-e5t11i2jub

10. Einecs 211-269-0

11. 2-methoxy-5-nitro Phenol

12. 2-methyloxy-5-nitrophenol

13. Cambridge Id 5108253

14. Guaiacol, 5-nitro-

15. Schembl443353

16. Ghl.pd_mitscher_leg0.1131

17. 3-nitro-6-methoxyphenol

18. Dtxsid1047021

19. 2-methoxy-5-nitrophenol, 98%

20. Chebi:81049

21. 4-nitro-2-hydroxyanisole

22. Zinc295034

23. Albb-025040

24. Cs-b1762

25. 2-hydroxy-1-methoxy-4-nitrobenzene

26. 3-hydroxy-4-methoxy-1-nitrobenzene

27. Stl411904

28. Akos000121448

29. Ps-4080

30. Ac-10141

31. Bp-21455

32. Sy017638

33. Db-021281

34. Am20050145

35. Ft-0620707

36. N0498

37. C17385

38. 636m931

39. A868062

40. Ae-641/00127024

41. W-104886

42. Q27155007

43. L8q

2.4 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 169.13 g/mol
Molecular Formula C7H7NO4
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass169.03750770 g/mol
Monoisotopic Mass169.03750770 g/mol
Topological Polar Surface Area75.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity167
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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