CAS 619-14-7

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CHEMISTRY

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6 Related Intermediates

Chemistry

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Also known as: 619-14-7, 3-hydroxy-4-nitro-benzoic acid, Benzoic acid, 3-hydroxy-4-nitro-, 4-nitro-3-hydroxybenzoic acid, Mfcd00007110, Ssb8fku365

Molecular Formula

C₇H₅NO₅

Molecular Weight

183.12 g/mol

InChI Key

XLDLRRGZWIEEHT-UHFFFAOYSA-N

FDA UNII

SSB8FKU365

1 2D Structure

CAS 619-14-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-hydroxy-4-nitrobenzoic acid

2.1.2 InChI

InChI=1S/C7H5NO5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H,(H,10,11)

2.1.3 InChI Key

XLDLRRGZWIEEHT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1C(=O)O)O)[N+](=O)[O-]

2.2 Other Identifiers

2.2.1 UNII

SSB8FKU365

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 619-14-7

2. 3-hydroxy-4-nitro-benzoic Acid

3. Benzoic Acid, 3-hydroxy-4-nitro-

4. 4-nitro-3-hydroxybenzoic Acid

5. Mfcd00007110

6. Ssb8fku365

7. Nsc-46823

8. Nsc46823

9. Einecs 210-580-9

10. 3-carboxy-6-nitrophenol

11. Unii-ssb8fku365

12. 3-hydroxy4nitrobenzoic Acid

13. Schembl459609

14. 3-hydroxy-4-nitro Benzoic Acid

15. Dtxsid20210922

16. Zinc164913

17. Act00883

18. Cs-d0899

19. Str04954

20. Ac-512

21. Nsc 46823

22. Stl412110

23. 3-hydroxy-4-nitrobenzoic Acid, 95%

24. Akos001064486

25. Akos025395589

26. Ab00843

27. Sy005689

28. Db-028517

29. Ft-0602212

30. H0635

31. En300-18617

32. 19h147

33. A833483

34. Ae-562/43459443

35. W-105079

36. Z85939519

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₅NO₅
Molecular Weight	183.12 g/mol
XLogP3	2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	103
Heavy Atom Count	13
Formal Charge	0
Complexity	223
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