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CAS 121-90-4
PharmaCompass
  • Chemistry
CAS 121-90-4
Also known as: 121-90-4, M-nitrobenzoyl chloride, Benzoyl chloride, 3-nitro-, Benzoyl chloride, m-nitro-, 3-nitro-benzoyl chloride, Ccris 1186
Molecular Formula
C7H4ClNO3
Molecular Weight
185.563  g/mol
InChI Key
NXTNASSYJUXJDV-UHFFFAOYSA-N

1 2D Structure

CAS 121-90-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-nitrobenzoyl chloride
2.1.2 InChI
InChI=1S/C7H4ClNO3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H
2.1.3 InChI Key
NXTNASSYJUXJDV-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 121-90-4

2. M-nitrobenzoyl Chloride

3. Benzoyl Chloride, 3-nitro-

4. Benzoyl Chloride, M-nitro-

5. 3-nitro-benzoyl Chloride

6. Ccris 1186

7. M-nitrobenzoylchloride

8. Chlorid Kyseliny M-nitrobenzoove

9. 3-nitrobenzoylchloride

10. Nsc 5380

11. Einecs 204-505-9

12. Brn 0777186

13. Chlorid Kyseliny M-nitrobenzoove [czech]

14. Ai3-14869

15. Nxtnassyjuxjdv-uhfffaoysa-n

16. Sbb058766

17. M-nitrobenzoylchlorid

18. 3-nitro-benzoylchloride

19. 5-nitrobenzoyl Chloride

20. M-nitro Benzoyl Chloride

21. 3-nitro Benzoyl Chloride

22. Wln: Wnr Cvg

23. Dsstox_cid_5740

24. Acmc-209aj6

25. Benzoyl Chloride,3-nitro-

26. Ac1l1r4a

27. Ac1q1x7j

28. Dsstox_rid_77901

29. Dsstox_gsid_25740

30. Ksc492q8b

31. Schembl206387

32. 3-nitrobenzoyl Chloride, 98%

33. Chembl1517721

34. Dtxsid9025740

35. Schembl12364178

36. Ctk3j2880

37. Nxtnassyjuxjdv-uhfffaoysa-

38. Nsc5380

39. Molport-001-768-886

40. Nsc-5380

41. Zinc1680882

42. Tox21_201094

43. Anw-17920

44. Ls-658

45. Mfcd00007247

46. Akos009029172

47. Mcule-8292897087

48. Rp24559

49. Ks-00000x74

50. Ncgc00091584-01

51. Ncgc00091584-02

52. Ncgc00258646-01

53. An-22857

54. Cas-121-90-4

55. Cj-27653

56. Kb-78927

57. Sc-16281

58. Db-041638

59. Rt-001103

60. N0174

61. St51037917

62. B-6679

63. 3-nitrobenzoyl Chloride, Purum, >=99.0% (t)

64. A804811

65. S01-0563

66. W-108446

67. F2190-0075

68. Inchi=1/c7h4clno3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4h

69. M-nitrobenzoyl Chloride (see Also: M-nitrobenzoic Acid (cas 121-92-6))

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 185.563 g/mol
Molecular Formula C7H4ClNO3
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass184.988 g/mol
Monoisotopic Mass184.988 g/mol
Topological Polar Surface Area62.9 A^2
Heavy Atom Count12
Formal Charge0
Complexity201
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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