CAS-121-90-4

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CHEMISTRY

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Also known as: 121-90-4, M-nitrobenzoyl chloride, Benzoyl chloride, 3-nitro-, Benzoyl chloride, m-nitro-, 3-nitro-benzoyl chloride, Chlorid kyseliny m-nitrobenzoove

Molecular Formula

C₇H₄ClNO₃

Molecular Weight

185.56 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. Chlorid Kyseliny M-nitrobenzoove

7. Ccris 1186

8. M-nitrobenzoylchloride

9. Nsc 5380

10. Einecs 204-505-9

11. Brn 0777186

12. Chlorid Kyseliny M-nitrobenzoove [czech]

13. Ai3-14869

14. Propargyl Tosylates

15. M-nitrobenzoylchlorid

16. 3-nitrobenzoylchloride

17. 3-nitro-benzoylchloride

18. 5-nitrobenzoyl Chloride

19. M-nitro Benzoyl Chloride

20. 3-nitro Benzoyl Chloride

21. Wln: Wnr Cvg

22. Dsstox_cid_5740

23. Dsstox_rid_77901

24. Dsstox_gsid_25740

25. Schembl206387

26. 3-nitrobenzoyl Chloride, 98%

27. Chembl1517721

28. Dtxsid9025740

29. Schembl12364178

30. Nxtnassyjuxjdv-uhfffaoysa-

31. Nsc5380

32. Nsc-5380

33. Zinc1680882

34. 3-nitrobenzoic Acid Chloride

35. Tox21_201094

36. Mfcd00007247

37. Akos009029172

38. Ncgc00091584-01

39. Ncgc00091584-02

40. Ncgc00258646-01

41. Cas-121-90-4

42. Ps-10702

43. Db-041638

44. Ft-0631696

45. N0174

46. E78883

47. 3-nitrobenzoyl Chloride, Purum, >=99.0% (t)

48. A804811

49. W-108446

50. F2190-0075

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₄ClNO₃
Molecular Weight	185.56 g/mol
XLogP3	2.8
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	201
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