CAS 50-84-0

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Also known as: 50-84-0, Benzoic acid, 2,4-dichloro-, 2,4-dichloro-benzoic acid, 2,4 dichlorobenzoic acid, Chebi:30748, Nsc-578

Molecular Formula

C₇H₄Cl₂O₂

Molecular Weight

191.01 g/mol

InChI Key

ATCRIUVQKHMXSH-UHFFFAOYSA-N

FDA UNII

0SR0320D45

2,4-dichlorobenzoic acid is a natural product found in Fischerella ambigua and Apis cerana with data available.

1 2D Structure

CAS 50-84-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,4-dichlorobenzoic acid

2.1.2 InChI

InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)

2.1.3 InChI Key

ATCRIUVQKHMXSH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1Cl)Cl)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

0SR0320D45

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2,4-dcba

2.3.2 Depositor-Supplied Synonyms

1. 50-84-0

2. Benzoic Acid, 2,4-dichloro-

3. 2,4-dichloro-benzoic Acid

4. 2,4 Dichlorobenzoic Acid

5. Chebi:30748

6. Nsc-578

7. Mfcd00002414

8. 0sr0320d45

9. 2,4-dichlorobenzoicacid

10. Nsc 578

11. Einecs 200-067-8

12. Brn 1868192

13. Ai3-14873

14. Ccris 9472

15. Unii-0sr0320d45

16. Wln: Qvr Bg Dg

17. Dsstox_cid_4977

18. Bmse000672

19. C06670

20. Dsstox_rid_77606

21. Dsstox_gsid_24977

22. Schembl111279

23. Nsc578

24. Chembl1492029

25. Dtxsid0024977

26. 2,4-dichlorobenzoic Acid, 98%

27. Zinc340730

28. Str01599

29. Dichlorobenzoic Acid, 2,4-

30. Tox21_200756

31. Stk297837

32. Akos000119754

33. Cs-w013226

34. Ps-4049

35. Cas-50-84-0

36. Ncgc00091214-01

37. Ncgc00091214-02

38. Ncgc00091214-03

39. Ncgc00258310-01

40. Ac-22899

41. Sy007062

42. Furosemide Impurity E [ep Impurity]

43. Am20050123

44. Bb 0240623

45. D0337

46. Ft-0610044

47. A23852

48. D77744

49. Ab01333124-02

50. Ag-617/02198062

51. W-105928

52. Q27104142

53. Z57127531

54. F2191-0069

55. 2,4-dichlorobenzoic Acid, Pestanal(r), Analytical Standard

2.4 Create Date

2004-09-16

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