CAS 50-79-3

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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

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 Formula	C₇H₄Cl₂O₂
Molecular Weight	191.01 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	189.9588348 g/mol
Monoisotopic Mass	189.9588348 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	161
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