CAS 827-95-2

1 2D Structure

CAS 827-95-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;3-nitrobenzoate

2.1.2 InChI

InChI=1S/C7H5NO4.Na/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-4H,(H,9,10);/q;+1/p-1

2.1.3 InChI Key

MUADFEZFSKAZLT-UHFFFAOYSA-M

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

I1EQ837B3J

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 827-95-2

2. 3-nitrobenzoic Acid Sodium Salt

3. Benzoic Acid, 3-nitro-, Sodium Salt

4. Sodium M-nitrobenzoate

5. Sodium;3-nitrobenzoate

6. I1eq837b3j

7. Benzoic Acid, 3-nitro-, Sodium Salt (1:1)

8. Unii-i1eq837b3j

9. Einecs 212-578-3

10. Benzoic Acid, M-nitro-, Sodium Salt

11. Sodium3-nitrobenzoate

12. Dsstox_cid_24733

13. Dsstox_rid_80430

14. Dsstox_gsid_44733

15. Schembl1486898

16. Chembl3181935

17. Dtxsid0044733

18. Tox21_301867

19. Mfcd00051097

20. Akos015891285

21. Akos024318934

22. Ncgc00256201-01

23. As-12431

24. Cas-827-95-2

25. Ft-0616242

26. S0837

27. Sodium 3-nitrobenzoate, >=95.0% (hplc)

28. E79214

29. A840446

30. J-524271

31. Q27280252

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₇H₄NNaO₄
Molecular Weight	189.10 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	189.00380189 g/mol
Monoisotopic Mass	189.00380189 g/mol
Topological Polar Surface Area	86 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	193
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	2

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