CAS 50-45-3

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Also known as: 50-45-3, Benzoic acid, 2,3-dichloro-, 2,3-dichorobenzoic acid, 2,3-dichloro benzoic acid, Benzoic acid, dichloro-, Cgp39qv5wf

Molecular Formula

C₇H₄Cl₂O₂

Molecular Weight

191.01 g/mol

InChI Key

QAOJBHRZQQDFHA-UHFFFAOYSA-N

FDA UNII

CGP39QV5WF

1 2D Structure

CAS 50-45-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,3-dichlorobenzoic acid

2.1.2 InChI

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

2.1.3 InChI Key

QAOJBHRZQQDFHA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

CGP39QV5WF

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 50-45-3

2. Benzoic Acid, 2,3-dichloro-

3. 2,3-dichorobenzoic Acid

4. 2,3-dichloro Benzoic Acid

5. Benzoic Acid, Dichloro-

6. Cgp39qv5wf

7. Dichlorobenzoic Acid

8. 2,3-dichloro-benzoic Acid

9. Mfcd00002413

10. Lamotrigine Related Compound B

11. Brn 1946217

12. Lamotrigine Impurity E

13. Einecs 200-039-5

14. Unii-cgp39qv5wf

15. Ai3-33364

16. 2,3 Dichlorobenzoic Acid

17. Dsstox_cid_4976

18. Ec 200-039-5

19. Dsstox_rid_77605

20. Dsstox_gsid_24976

21. Schembl97298

22. Chembl1353833

23. Dtxsid5024976

24. 2,3-dichlorobenzoic Acid, 97%

25. Chebi:166845

26. Zinc157872

27. Act04678

28. Bcp34351

29. Str00916

30. Dichlorobenzoic Acid, 2,3-

31. Tox21_201189

32. Ck2179

33. Stl195584

34. Akos000119479

35. Am81265

36. Cs-w013224

37. Cas-50-45-3

38. Ncgc00091187-01

39. Ncgc00091187-02

40. Ncgc00258741-01

41. Ac-12726

42. Sy023164

43. Db-019712

44. D3319

45. Ft-0609556

46. Ft-0666544

47. Lamotrigine Impurity E [ep Impurity]

48. 2,3-dichlorobenzoate;2,3-dichlorobenzoic Acid

49. 50d453

50. Lamotrigine Related Compound B [usp-rs]

51. A828131

52. W-105960

53. Lamotrigine Related Compound B [usp Impurity]

54. Q27275451

55. Z56899108

56. 2,3-dichlorobenzoic Acid, Pharmaceutical Impurity Standard

57. Lamotrigine Impurity E, European Pharmacopoeia (ep) Reference Standard

58. Lamotrigine Related Compound B, United States Pharmacopeia (usp) Reference Standard

59. 2,3-dichlorobenzoic Acid (lamotrigine Related Compound B)(lamotrigine Impurity E), Pharmaceutical Secondary Standard; Certified Reference Material

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₇H₄Cl₂O₂
Molecular Weight	191.01 g/mol
XLogP3	2.7
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