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2D Structure
Also known as: 2516-96-3, Benzoic acid, 2-chloro-5-nitro-, 2-chloro-5-nitrobenzoicacid, 6-chloro-3-nitrobenzoic acid, 2-chloro-5-nitro-benzoic acid, P27eey2mw8
Molecular Formula
C7H4ClNO4
Molecular Weight
201.56  g/mol
InChI Key
QUEKGYQTRJVEQC-UHFFFAOYSA-N
FDA UNII
P27EEY2MW8

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-chloro-5-nitrobenzoic acid
2.1.2 InChI
InChI=1S/C7H4ClNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)
2.1.3 InChI Key
QUEKGYQTRJVEQC-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)Cl
2.2 Other Identifiers
2.2.1 UNII
P27EEY2MW8
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 2516-96-3

2. Benzoic Acid, 2-chloro-5-nitro-

3. 2-chloro-5-nitrobenzoicacid

4. 6-chloro-3-nitrobenzoic Acid

5. 2-chloro-5-nitro-benzoic Acid

6. P27eey2mw8

7. 5-nitro-2-chlorobenzoic Acid

8. Nsc-8441

9. 2-chloro-5-nitrobenzoic Acid; Mesalazine Imp. M (ep); Mesalazine Impurity M

10. Nsc8441

11. Nsc 8441

12. Einecs 219-739-7

13. Mfcd00007294

14. Ai3-16578

15. Unii-p27eey2mw8

16. Ec 219-739-7

17. 2-chloro-5-nitrobenzic Acid

18. Schembl231222

19. 2-chloro-5-nitro Benzoic Acid

20. 2-chloro-5-nitrobenzoyl Alcohol

21. Chembl2179897

22. Dtxsid9062485

23. Bbl008923

24. Stk498300

25. 2-chloro-5-nitrobenzoic Acid, 97%

26. Akos000119020

27. 2-chloro,5-nitro-benzoic Acid

28. Ac-2641

29. Vs-02007

30. Mesalazine Impurity M [ep Impurity]

31. Am20050211

32. Cs-0017179

33. Ft-0611830

34. En300-18335

35. D70535

36. Af-407/05487047

37. W-107255

38. Z57914127

39. F0850-6796

40. Inchi=1/c7h4clno4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3h,(h,10,11

41. 2-chloro-5-nitrobenzoic Acid, Pharmaceutical Secondary Standard; Certified Reference Material

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 201.56 g/mol
Molecular Formula C7H4ClNO4
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area83.1
Heavy Atom Count13
Formal Charge0
Complexity227
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1