CAS 5106-98-9

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Also known as: 5106-98-9, 4-chloro-2-hydroxybenzoic acid, 4-chloro salicylic acid, Benzoic acid, 4-chloro-2-hydroxy-, 2-hydroxy-4-chlorobenzoic acid, Salicylic acid, 4-chloro-

Molecular Formula

C₇H₅ClO₃

Molecular Weight

172.56 g/mol

InChI Key

LWXFCZXRFBUOOR-UHFFFAOYSA-N

FDA UNII

7I5GI51211

1 2D Structure

CAS 5106-98-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-chloro-2-hydroxybenzoic acid

2.1.2 InChI

InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)

2.1.3 InChI Key

LWXFCZXRFBUOOR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

7I5GI51211

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-chlorosalicylate

2.3.2 Depositor-Supplied Synonyms

1. 5106-98-9

2. 4-chloro-2-hydroxybenzoic Acid

3. 4-chloro Salicylic Acid

4. Benzoic Acid, 4-chloro-2-hydroxy-

5. 2-hydroxy-4-chlorobenzoic Acid

6. Salicylic Acid, 4-chloro-

7. 4-chloro-2-hydroxy Benzoic Acid

8. 4-chloro-2-hydroxy-benzoic Acid

9. Mfcd00002449

10. Chembl2228307

11. Nsc-15816

12. 7i5gi51211

13. 4-chlorosalicylicacid

14. Unii-7i5gi51211

15. Einecs 225-829-7

16. Nsc 15816

17. 4-chloro-salicylic Acid

18. Ai3-34238

19. P-chlorosalicylic Acid

20. Schembl132175

21. 4-chlorosalicylic Acid, 93%

22. 4-chloro-2-hydroxobenzoic Acid

23. Dtxsid00199064

24. Zinc406915

25. Act12172

26. Nsc15816

27. Str03450

28. Bdbm50486235

29. Cl8111

30. S3691

31. Akos000120613

32. Ac-8709

33. Ccg-266376

34. Cs-w017583

35. Fs-1525

36. Hy-w016867

37. Sy013510

38. Am20060221

39. C1282

40. Ft-0618264

41. A20210

42. W-105919

43. Q27268333

44. 4-chloro-2-hydroxybenzoic Acid, 4-chloro Salicylic Acid

45. 4-chloro-2-hydroxybenzoic Acid;carnitine Tararate;4-chlorosalicylic Acid

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₅ClO₃
Molecular Weight	172.56 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	171.9927217 g/mol
Monoisotopic Mass	171.9927217 g/mol
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	160
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