CAS 122-04-3

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Also known as: 122-04-3, P-nitrobenzoyl chloride, Benzoyl chloride, 4-nitro-, 4-nitrobenzoic acid chloride, P-nitrobenzoic acid chloride, 4-nitro-benzoyl chloride

Molecular Formula

C₇H₄ClNO₃

Molecular Weight

185.56 g/mol

InChI Key

SKDHHIUENRGTHK-UHFFFAOYSA-N

FDA UNII

X3H8PW2GC4

1 2D Structure

CAS 122-04-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-nitrobenzoyl chloride

2.1.2 InChI

InChI=1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H

2.1.3 InChI Key

SKDHHIUENRGTHK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

X3H8PW2GC4

2.3 Synonyms

2.3.1 MeSH Synonyms

1. P-nitrobenzoyl Chloride

2.3.2 Depositor-Supplied Synonyms

1. 122-04-3

2. P-nitrobenzoyl Chloride

3. Benzoyl Chloride, 4-nitro-

4. 4-nitrobenzoic Acid Chloride

5. P-nitrobenzoic Acid Chloride

6. 4-nitro-benzoyl Chloride

7. Benzoyl Chloride, P-nitro-

8. 4-nitro Benzoyl Chloride

9. Para-nitrobenzoyl Chloride

10. Nitrobenzoyl Chloride, 4-

11. X3h8pw2gc4

12. Nsc-5381

13. Mfcd00007345

14. Ccris 3136

15. Nsc 5381

16. Einecs 204-517-4

17. Unii-x3h8pw2gc4

18. Brn 0473192

19. Ai3-08914

20. P-nitrobenzoylchloride

21. 4-nitrobenzoylchloride

22. P-nitro-benzoylchloride

23. 4-nitro-benzoylchloride

24. 4-nitrobenzoyi Chloride

25. Paranitrobenzoyl Chloride

26. 4-nitroberizoyl Chloride

27. P-nitro Benzoyl Chloride

28. P-nitro-benzoyl Chloride

29. Rho-nitrobenzoyl Chloride

30. 4 -nitrobenzoyl Chloride

31. 4-nitro-benzoyl-chloride

32. 4--nitrobenzoyl Chloride

33. P-nitro- Benzoyl Chloride

34. Dsstox_cid_5742

35. Ec 204-517-4

36. Dsstox_rid_77903

37. Dsstox_gsid_25742

38. Schembl43141

39. 4-09-00-01191 (beilstein Handbook Reference)

40. 4-nitro Benzoic Acid Chloride

41. Para-nitrobenzoic Acid Chloride

42. 4-nitrobenzoyl Chloride, 98%

43. Chembl1599838

44. Dtxsid9025742

45. Schembl16692347

46. Nitrobenzoyl Chloride, P-

47. Nsc5381

48. Str01076

49. Zinc1680883

50. Tox21_200137

51. Bbl012202

52. Stl163544

53. 4-nitrobenzoyl Chloride [mi]

54. Akos005716884

55. Ncgc00091803-01

56. Ncgc00091803-02

57. Ncgc00257691-01

58. Cas-122-04-3

59. Ft-0619215

60. N0176

61. A804833

62. W-108439

63. Q27293518

64. F2190-0076

65. 4-nitrobenzoyl Chloride, For Hplc Derivatization, >=99.0% (gc)

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₄ClNO₃
Molecular Weight	185.56 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	184.9879707 g/mol
Monoisotopic Mass	184.9879707 g/mol
Topological Polar Surface Area	62.9 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	193
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