CAS 636-93-1

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1 Suppliers, 1 End Use APIs, 9 Related Intermediates

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1 End Use APIs
9 Related Intermediates

Chemistry

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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

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 Formula	C₇H₇NO₄
Molecular Weight	169.13 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	169.03750770 g/mol
Monoisotopic Mass	169.03750770 g/mol
Topological Polar Surface Area	75.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	167
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