CAS 2516-96-3

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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

CAS 2516-96-3

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 Formula	C₇H₄ClNO₄
Molecular Weight	201.56 g/mol
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	83.1
Heavy Atom Count	13
Formal Charge	0
Complexity	227
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