CAS 51-44-5

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Also known as: 51-44-5, Benzoic acid, 3,4-dichloro-, 3,4-dichloro-benzoic acid, Chebi:49401, Ys4zr9bxwx, Mfcd00002492

Molecular Formula

C₇H₄Cl₂O₂

Molecular Weight

191.01 g/mol

InChI Key

VPHHJAOJUJHJKD-UHFFFAOYSA-N

FDA UNII

YS4ZR9BXWX

1 2D Structure

CAS 51-44-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,4-dichlorobenzoic acid

2.1.2 InChI

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

2.1.3 InChI Key

VPHHJAOJUJHJKD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1C(=O)O)Cl)Cl

2.2 Other Identifiers

2.2.1 UNII

YS4ZR9BXWX

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3,4-dichlorobenzoic Acid, Potassium Salt

2.3.2 Depositor-Supplied Synonyms

1. 51-44-5

2. Benzoic Acid, 3,4-dichloro-

3. 3,4-dichloro-benzoic Acid

4. Chebi:49401

5. Ys4zr9bxwx

6. Mfcd00002492

7. Chembl21015

8. Nsc-17583

9. Benzoic Acid,4-dichloro-

10. Wln: Qvr Cg Dg

11. 3,4-dichlorobenzoicacid

12. Unii-ys4zr9bxwx

13. Einecs 200-099-2

14. Nsc 17583

15. Brn 2044777

16. Ai3-04213

17. 34z

18. Nsc17583

19. Dsstox_cid_4980

20. Dsstox_rid_77609

21. Dsstox_gsid_24980

22. Schembl371998

23. 3,4-dichlorobezoic Acid

24. Dtxsid9024980

25. 3,4-dichlorobenzoic Acid, 99%

26. Zinc388271

27. Benzoic Acid,3,4-dichloro

28. Nsc34414

29. Tox21_200322

30. Ac7846

31. Bdbm50461950

32. Nsc-34414

33. Stl168893

34. Akos000119790

35. Ac-2437

36. Cs-w015855

37. Cas-51-44-5

38. Ncgc00091648-01

39. Ncgc00091648-02

40. Ncgc00257876-01

41. As-13091

42. Sy001131

43. Db-051963

44. Am20050124

45. Bb 0221129

46. D0340

47. Ft-0614231

48. Ae-562/43459830

49. W-105891

50. Q27121626

51. F2191-0070

52. Z1258992440

53. 3,4-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	3.5
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