CAS-118-91-2

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35 Related Intermediates

Chemistry

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Also known as: 118-91-2, O-chlorobenzoic acid, Benzoic acid, 2-chloro-, Benzoic acid, o-chloro-, 2-cba, Kyselina o-chlorbenzoova

Molecular Formula

C₇H₅ClO₂

Molecular Weight

156.56 g/mol

InChI Key

IKCLCGXPQILATA-UHFFFAOYSA-N

FDA UNII

8P0867193V

chlorobenzoate is a natural product found in Euglena gracilis with data available.

1 2D Structure

CAS 118-91-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chlorobenzoic acid

2.1.2 InChI

InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)

2.1.3 InChI Key

IKCLCGXPQILATA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

8P0867193V

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-chlorobenzoate

2. 2-chlorobenzoic Acid, Copper (2+) Salt

3. 2-chlorobenzoic Acid, Nickel (2+) Salt

4. 2-chlorobenzoic Acid, Potassium Salt

2.3.2 Depositor-Supplied Synonyms

1. 118-91-2

2. O-chlorobenzoic Acid

3. Benzoic Acid, 2-chloro-

4. Benzoic Acid, O-chloro-

5. 2-cba

6. Kyselina O-chlorbenzoova

7. Chlorobenzoic Acid

8. Benzoic Acid, Chloro-

9. Ocba

10. 2-chloro-benzoic Acid

11. Kyselina O-chlorbenzoova [czech]

12. Mfcd00002412

13. Chebi:30793

14. Nsc-15042

15. Wln: Qvr Bg

16. 8p0867193v

17. Ccris 5993

18. Hsdb 6017

19. Einecs 204-285-4

20. Nsc 15042

21. Brn 0907340

22. Ai3-03714

23. Unii-8p0867193v

24. Benzoic Acid,chloro-

25. Ortho-chlorobenzoic Acid

26. Dsstox_cid_4771

27. Schembl367

28. Bmse000332

29. 2-chlorobenzoic Acid-[d1]

30. Dsstox_rid_77524

31. Nciopen2_004799

32. Dsstox_gsid_24771

33. 2-chlorobenzoic Acid, 98%

34. Chlorobenzoic Acid, O-

35. Chembl115243

36. 2-chlorobenzoic Acid-[13c6]

37. Dtxsid4024771

38. O-chlorobenzoic Acid [mi]

39. Zinc330133

40. Cs-b1789

41. Nsc15042

42. Nsc32737

43. O-chlorobenzoic Acid [hsdb]

44. Tox21_200286

45. Nsc-32737

46. Stk301675

47. Rwj-333369 Metabolite M4

48. Akos000119016

49. Am86361

50. Ps-5349

51. Ncgc00090894-01

52. Ncgc00090894-02

53. Ncgc00257840-01

54. 2-chlorobenzoic Acid, Analytical Standard

55. 26264-09-5

56. Cas-118-91-2

57. Db-024373

58. Mesalazine Impurity L [ep Impurity]

59. Ft-0611913

60. C02357

61. D77315

62. Mefenamic Acid Impurity C [ep Impurity]

63. Tolfenamic Acid Impurity A [ep Impurity]

64. A804125

65. Ab-131/40168737

66. R300100

67. Q-200261

68. Q2823208

69. 2-chlorobenzoic Acid, Vetec(tm) Reagent Grade, 98%

70. Z57127537

71. 2-chlorobenzoic Acid Zone Refined (number Of Passes:20)

72. F9995-1661

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₇H₅ClO₂
Molecular Weight	156.56 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	155.9978071 g/mol
Monoisotopic Mass	155.9978071 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	136
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

4 Drug and Medication Information

4.1 Therapeutic Uses

EXPTL USE: OF THE 16 BENZOIC ACID DERIVATIVES TESTED, O-CHLOROBENZOIC ACID, PHENYLACETIC ACID, & PARTICULARLY BENZOIC ACID SHOWED THE HIGHEST ANTI-ULCER ACTIVITY IN RATS WITH SHAY ULCERS & RESERPINE-INDUCED GASTRIC ULCERS.

PMID:4710262 CARMINATI GM ET AL; BOLL CHIM FARM 112 (1): 53 (1973)

5 Pharmacology and Biochemistry

5.1 Metabolism/Metabolites

YIELDS CATECHOL IN PSEUDOMONAS; YIELDS O-CHLOROBENZOYL-BETA-D-GLUCURONIC ACID & O-CHLOROHIPPURIC ACID IN RABBITS. /FROM TABLE/

Goodwin, B.L. Handbook of Intermediary Metabolism of Aromatic Compounds. New York: Wiley, 1976., p. C-18

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