CAS-51-36-5

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Also known as: 51-36-5, Benzoic acid, 3,5-dichloro-, 3,5-dichloro-benzoic acid, 7baa7r70gn, Chembl118280, Mfcd00002494

Molecular Formula

C₇H₄Cl₂O₂

Molecular Weight

191.01 g/mol

InChI Key

CXKCZFDUOYMOOP-UHFFFAOYSA-N

FDA UNII

7BAA7R70GN

1 2D Structure

CAS 51-36-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,5-dichlorobenzoic acid

2.1.2 InChI

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

2.1.3 InChI Key

CXKCZFDUOYMOOP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

7BAA7R70GN

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3,5-dichlorosodium Benzoate

2.3.2 Depositor-Supplied Synonyms

1. 51-36-5

2. Benzoic Acid, 3,5-dichloro-

3. 3,5-dichloro-benzoic Acid

4. 7baa7r70gn

5. Chembl118280

6. Mfcd00002494

7. 3,5-dichlorobenzoicacid

8. Einecs 200-092-4

9. Unii-7baa7r70gn

10. Brn 2044776

11. Ai3-27555

12. Ccris 8611

13. 3 5-dichlorobenzoic Acid

14. Dsstox_cid_4981

15. 3,5-dichloro Benzoic Acid

16. Dsstox_rid_77610

17. Dsstox_gsid_24981

18. Schembl23699

19. 4-09-00-01008 (beilstein Handbook Reference)

20. Dtxsid4024981

21. 3,5-dichlorobenzoic Acid, 97%

22. Chebi:166846

23. Zinc152667

24. Cs-d1400

25. Str05308

26. Dichlorobenzoic Acid, 3,5-

27. Tox21_200155

28. Bbl011969

29. Bdbm50405309

30. Stk802684

31. Akos000119495

32. Ab00229

33. Ac-2500

34. Ps-3241

35. Cas-51-36-5

36. Ncgc00091834-01

37. Ncgc00091834-02

38. Ncgc00091834-03

39. Ncgc00257709-01

40. Sy001678

41. Db-022029

42. Am20060093

43. D0341

44. Ft-0614558

45. 51d365

46. Ab01329951-02

47. Ae-562/43099674

48. W-105901

49. Q27268014

50. F0001-1332

51. Z256708928

2.4 Create Date

2005-03-27

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	151
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