CAS 116313-85-0

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Also known as: 116313-85-0, 3,4-dihydroxy-5-nitrobenzaldehdye, 3-nitro-4,5-dihydroxybenzaldehyde, Benzaldehyde, 3,4-dihydroxy-5-nitro-, 3,4-dihydroxy-5-nitro benzaldehyde, 3,4-dihydroxy-5-nitro-benzaldehyde

Molecular Formula

C₇H₅NO₅

Molecular Weight

183.12 g/mol

InChI Key

BBFJODMCHICIAA-UHFFFAOYSA-N

FDA UNII

34J6743XV2

1 2D Structure

CAS 116313-85-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,4-dihydroxy-5-nitrobenzaldehyde

2.1.2 InChI

InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-3,10-11H

2.1.3 InChI Key

BBFJODMCHICIAA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

34J6743XV2

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Dhnb Compound

2.3.2 Depositor-Supplied Synonyms

1. 116313-85-0

2. 3,4-dihydroxy-5-nitrobenzaldehdye

3. 3-nitro-4,5-dihydroxybenzaldehyde

4. Benzaldehyde, 3,4-dihydroxy-5-nitro-

5. 3,4-dihydroxy-5-nitro Benzaldehyde

6. 3,4-dihydroxy-5-nitro-benzaldehyde

7. Entacapone Ep Impurity C

8. Chembl1244

9. Mfcd00871897

10. 34j6743xv2

11. 3,4-dihydroxy-5-nitrobenzaldehyde (rat)

12. Brn 3283877

13. Unii-34j6743xv2

14. Ec 441-810-8

15. 0-08-00-00261 (beilstein Handbook Reference)

16. Schembl346035

17. Zinc2779

18. 3,4-dihydroxy5-nitrobenzaldehyde

19. Dtxsid60151345

20. 3,4-dihydroxy 5-nitrobenzaldehyde

21. 3,4-dihydroxy-5-nitrobenzaidehyde

22. 3.4-dihydroxy-5-nitrobenzaldehyde

23. Bcp29689

24. 3,4-dihydroxy -5-nitrobenzaldehyde

25. 3,4-dihydroxy-5-nitrobenz-aldehyde

26. 3-nitro-4,5-dihydroxy Benzaldehyde

27. Ac-351

28. Ac1717

29. Bdbm50004043

30. Stl433372

31. Akos006343240

32. Cs-w021800

33. As-12950

34. Sy032511

35. Db-012800

36. Entacapone Impurity C [ep Impurity]

37. A2389

38. Am20020247

39. D3645

40. Ft-0659770

41. 3,4-dihydroxy-5-nitrobenzaldehyde, Aldrichcpr

42. 313d850

43. Q-102830

44. 3,4-dihydroxy-5-nitrobenzaldehyde; 3-nitro-4,5-dihydroxybenzaldehyde

45. 3,4-dihydroxy-5-nitro-benzaldehyd Pound>>dhnb Compound Pound>>entacapone Ep Impurity C

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₇H₅NO₅
Molecular Weight	183.12 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	183.01677226 g/mol
Monoisotopic Mass	183.01677226 g/mol
Topological Polar Surface Area	103 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	213
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