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Also known as: P-nitrobenzoic acid, 62-23-7, Benzoic acid, 4-nitro-, Nitrodracylic acid, 4-nitrodracylic acid, 1-carboxy-4-nitrobenzene

Molecular Formula

C₇H₅NO₄

Molecular Weight

167.12 g/mol

InChI Key

OTLNPYWUJOZPPA-UHFFFAOYSA-N

FDA UNII

G83NWR61OW

1 2D Structure

CAS 62-23-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-nitrobenzoic acid

2.1.2 InChI

InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)

2.1.3 InChI Key

OTLNPYWUJOZPPA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]

2.2 Other Identifiers

2.2.1 UNII

G83NWR61OW

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-nitrobenzoic Acid, Silver Salt

2. 4-nitrobenzoic Acid, Sodium Salt

3. P-nitrobenzoic Acid

4. Para-nitrobenzoic Acid

2.3.2 Depositor-Supplied Synonyms

1. P-nitrobenzoic Acid

2. 62-23-7

3. Benzoic Acid, 4-nitro-

4. Nitrodracylic Acid

5. 4-nitrodracylic Acid

6. 1-carboxy-4-nitrobenzene

7. P-nitrobenzenecarboxylic Acid

8. Benzoic Acid, P-nitro-

9. 4-nitro-benzoic Acid

10. Kyselina P-nitrobenzoova

11. P-nitrodracylic Acid

12. Para-nitrobenzoic Acid

13. Nsc 7707

14. Mfcd00007352

15. P-nitro Benzoic Acid

16. G83nwr61ow

17. Chembl101263

18. Chebi:262350

19. Nsc-7707

20. Dsstox_cid_966

21. Dsstox_rid_75894

22. Dsstox_gsid_20966

23. Cas-62-23-7

24. 4-nitrobenzoicacid

25. Ccris 1185

26. Hsdb 2140

27. Kyselina P-nitrobenzoova [czech]

28. Einecs 200-526-2

29. Unii-g83nwr61ow

30. Ai3-00149

31. P-nitro-benzoicacid

32. 4nb

33. P-carboxynitrobenzene

34. P-nitro-benzoic Acid

35. 4- Nitrobenzoic Acid

36. 4-nitro Benzoic Acid

37. Wln: Wnr Dvq

38. Ec 200-526-2

39. 4-nitrobenzoic Acid, 98%

40. Schembl43476

41. 4-nitrobenzenecarboxylic Acid

42. Para Nitrobenzoic Acid

43. Mls002454442

44. Dtxsid3020966

45. Schembl15630318

46. Amy8937

47. Nsc7707

48. Hms3041d05

49. Str01385

50. Zinc1688307

51. Tox21_201258

52. Tox21_300131

53. Bdbm50405310

54. Stl168880

55. 4-nitrobenzoic Acid, Puriss., 99%

56. 4-nitrobenzoic Acid [usp-rs]

57. Akos000118872

58. Akos015831344

59. Akos024268501

60. Cs-w020075

61. Pb43175

62. Ncgc00091607-01

63. Ncgc00091607-02

64. Ncgc00091607-03

65. Ncgc00091607-04

66. Ncgc00253917-01

67. Ncgc00258810-01

68. Ac-10993

69. Bp-30196

70. Smr001252222

71. Sy002161

72. A8599

73. Ft-0619175

74. N0156

75. C18625

76. D70606

77. 4-nitrobenzoic Acid, Purum, >=98.0% (hplc)

78. Ae-562/40227261

79. 4-nitrobenzoic Acid, Vetec(tm) Reagent Grade, 98%

80. Q2823227

81. W-105029

82. 4-aminobenzoic Acid Impurity A [ep Impurity]

83. Z57127484

84. F2191-0089

85. 4-nitrobenzoic Acid, United States Pharmacopeia (usp) Reference Standard

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₅NO₄
Molecular Weight	167.12 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	167.02185764 g/mol
Monoisotopic Mass	167.02185764 g/mol
Topological Polar Surface Area	83.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	190
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 Pharmacology and Biochemistry

4.1 Absorption, Distribution and Excretion

POSSIBLE ABSORPTION FROM SKIN OF GUINEA PIG. /FROM TABLE/

Patty, F. (ed.). Industrial Hygiene and Toxicology: Volume II: Toxicology. 2nd ed. New York: Interscience Publishers, 1963., p. 1838

EXCRETED PRINCIPALLY UNCHANGED, ABOUT 10-20% REDUCED TO P-AMINOBENZOIC ACID AND ACETYLATED. /FROM TABLE/

Patty, F. (ed.). Industrial Hygiene and Toxicology: Volume II: Toxicology. 2nd ed. New York: Interscience Publishers, 1963., p. 1838

4.2 Metabolism/Metabolites

THE NITRO GROUP OF P-NITROBENZOIC ACID IS REDUCED BY LIVER MICROSOMAL ENZYMES TO P-AMINOBENZOIC ACID. /FROM TABLE/

Hayes, W. J., Jr. Toxicology of Pesticides Baltimore: Williams & Wilkins, 1975., p. 112

Eleven strains of Pseudomonas were isolated by selective enrichment on 4-nitrotoluene. They an utilized 4-nitrotoluene, 4-nitrobenzyl alcohol or 4-nitrobenzoate as sole sources of carbon and nitrogen. One strain, TW3, was used for more detailed studies. 4-Nitrotoluene-grown cells of TW3 take up O2 when incubated in the presence of 4-nitrobenzyl alcohol, 4-nitrobenzaldehyde and 4-nitrobenzoate. PHLC analysis of culture supernatants showed that 4-nitrobenzaldehyde and 4-nitrobenzoate were formed when 4-nitrotoluene-grown cells were incubated with 4-nitrobenzyl alcohol, whereas only 4-nitrobenzoate was found when they were incubated with 4-nitrobenzaldehyde. ... It is proposed that the pathway for 4-nitrotoluene catabolism proceeds via 4-nitrobenzyl alcohol, 4-nitrobenzaldehyde and 4-nitrobenzoate and ultimately to protocatechuate with release of the nitro group as ammonium.

PMID:8245826 Rhys-Williams W et al; J Gen Microbiol 139 (9): 1967-72 (1993)

The metabolism of the nitrotoluenes was compared in hepatocytes isolated from male Fischer 344 rats. ... Metabolites were separated by reverse phase HPLC and identified by coelution with standards on HPLC, specific enzyme hydrolysis and GC-MS analysis. 4-Nitrotoluene was metabolized to s-(4-nitrobenzyl) glutathione (68%), 4-nitrobenzyl alcohol (12%), sulfate and glucuronide conjugates of 4-nitrobenzyl alcohol (6%) and 4-nitrobenzoic acid (2%) (expressed as percentage of total metabolism).

PMID:6141911 Debethizy JD, Rickert DE; Drug Metab Dispos 12 (1): 45-50 (1984)

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