CAS 6635-20-7

Chemistry, 2 End Use API, 6 Related Intermediates

Manufacturers/Suppliers

2 Suppliers

2 Suppliers

Also known as: 6635-20-7, 4-hydroxy-3-methoxy-5-nitrobenzaldehyde, Vanillin, 5-nitro-, Benzaldehyde, 4-hydroxy-3-methoxy-5-nitro-, 3-methoxy-4-hydroxy-5-nitrobenzaldhyde, 3-methoxy-4-hydroxy-5-nitrobenzaldehyde

Molecular Formula

C₈H₇NO₅

Molecular Weight

197.14 g/mol

InChI Key

ZEHYRTJBFMZHCY-UHFFFAOYSA-N

FDA UNII

G6SQ47R9WB

1 2D Structure

CAS 6635-20-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-hydroxy-3-methoxy-5-nitrobenzaldehyde

2.1.2 InChI

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

2.1.3 InChI Key

ZEHYRTJBFMZHCY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC(=CC(=C1O)[N+](=O)[O-])C=O

2.2 Other Identifiers

2.2.1 UNII

G6SQ47R9WB

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 6635-20-7

2. 4-hydroxy-3-methoxy-5-nitrobenzaldehyde

3. Vanillin, 5-nitro-

4. Benzaldehyde, 4-hydroxy-3-methoxy-5-nitro-

5. 3-methoxy-4-hydroxy-5-nitrobenzaldhyde

6. 3-methoxy-4-hydroxy-5-nitrobenzaldehyde

7. Mfcd00007118

8. 4-hydroxy-3-methoxy-5-nitro-benzaldehyde

9. G6sq47r9wb

10. Nsc-16932

11. Nsc-35352

12. 4-hydroxy-3-nitro-5-methoxybenzaldehyde

13. 5-nitrovanilline

14. 5-nitro Vanillin

15. Einecs 229-633-2

16. 4-hydroxy-5-methoxy-3-nitrobenzaldehyde

17. 5-nitrovanillin, 97%

18. Unii-g6sq47r9wb

19. Ec 229-633-2

20. Oprea1_286369

21. Schembl344482

22. Dtxsid2075344

23. Chebi:48385

24. Zinc337547

25. Nsc16932

26. Nsc35352

27. Bbl023589

28. Nsc 16932

29. Nsc 35352

30. Stk036996

31. Akos000120593

32. Ac-2596

33. Cs-w015680

34. Gs-3108

35. 3-nitro-4-hydroxy-5-methoxybenzaldehyde

36. Sy002288

37. 4-hydroxy-3-methoxy-5-nitrobenzaldehyde #

38. Db-004005

39. Am20060708

40. Ft-0620727

41. H0728

42. 5-nitro-4-hydroxy-3-methoxybenzaldehyde

43. 635n207

44. Aq-776/40900925

45. W-104760

46. Q27121176

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₇NO₅
Molecular Weight	197.14 g/mol
XLogP3	1.4
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	226
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