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Also known as: 50-79-3, Benzoic acid, 2,5-dichloro-, 2,5-dichlorobenzoicacid, Kp7cmr0gsd, Mfcd00002416, 2,5-dichloro-benzoic acid
Molecular Formula
C7H4Cl2O2
Molecular Weight
191.01  g/mol
InChI Key
QVTQYSFCFOGITD-UHFFFAOYSA-N
FDA UNII
KP7CMR0GSD

CAS 50-79-3
1 2D Structure

CAS 50-79-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2,5-dichlorobenzoic acid
2.1.2 InChI
InChI=1S/C7H4Cl2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
2.1.3 InChI Key
QVTQYSFCFOGITD-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=C(C=C1Cl)C(=O)O)Cl
2.2 Other Identifiers
2.2.1 UNII
KP7CMR0GSD
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 2,5-dichlorobenzoate

2. 2,5-dichlorobenzoate Sodium

2.3.2 Depositor-Supplied Synonyms

1. 50-79-3

2. Benzoic Acid, 2,5-dichloro-

3. 2,5-dichlorobenzoicacid

4. Kp7cmr0gsd

5. Mfcd00002416

6. 2,5-dichloro-benzoic Acid

7. Nsc-41889

8. Unii-kp7cmr0gsd

9. Einecs 200-065-7

10. Nsc 41889

11. Brn 0973353

12. Ai3-33415

13. Ccris 8609

14. 2,5dichlorobenzoic Acid

15. 2.5-dichlorobenzoic Acid

16. Wln: Qvr Bg Eg

17. Dsstox_cid_4978

18. 2,5-dichloro Benzoic Acid

19. Dsstox_rid_77607

20. Dsstox_gsid_24978

21. Schembl224469

22. Chembl326312

23. Dtxsid5024978

24. 2,5-dichlorobenzoic Acid, 97%

25. Chebi:132298

26. Zinc159786

27. Benzoic Acid,2,5-dichloro

28. Nsc41889

29. Dichlorobenzoic Acid, 2,5-

30. Einecs 252-788-2

31. Tox21_200321

32. Ck2192

33. Stk803302

34. Akos000119480

35. Bs-4048

36. Cs-w013225

37. Cas-50-79-3

38. Ncgc00091859-01

39. Ncgc00091859-02

40. Ncgc00091859-03

41. Ncgc00257875-01

42. Ac-10697

43. Sy013549

44. Am20050122

45. D0338

46. Ft-0610304

47. Ab01329944-02

48. 002d416

49. A828301

50. W-105930

51. Q27225521

52. F0001-1303

53. 2,5-dichlorobenzoic Acid, Pestanal(r), Analytical Standard

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 191.01 g/mol
Molecular Formula C7H4Cl2O2
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass189.9588348 g/mol
Monoisotopic Mass189.9588348 g/mol
Topological Polar Surface Area37.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity161
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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