CAS 99-61-6

Chemistry, 2 End Use API, 1 Related Intermediates

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1 Intermediates

1 Intermediates

Also known as: 99-61-6, M-nitrobenzaldehyde, Benzaldehyde, 3-nitro-, 3-formylnitrobenzene, Meta-nitrobenzaldehyde, Benzaldehyde, m-nitro-

Molecular Formula

C₇H₅NO₃

Molecular Weight

151.12 g/mol

InChI Key

ZETIVVHRRQLWFW-UHFFFAOYSA-N

FDA UNII

G4O92KO71Z

1 2D Structure

CAS 99-61-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-nitrobenzaldehyde

2.1.2 InChI

InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H

2.1.3 InChI Key

ZETIVVHRRQLWFW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

G4O92KO71Z

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Meta-nitrobenzaldehyde

2.3.2 Depositor-Supplied Synonyms

1. 99-61-6

2. M-nitrobenzaldehyde

3. Benzaldehyde, 3-nitro-

4. 3-formylnitrobenzene

5. Meta-nitrobenzaldehyde

6. Benzaldehyde, M-nitro-

7. 5-nitrobenzaldehyde

8. 3-nitro-benzaldehyde

9. Mfcd00007249

10. G4o92ko71z

11. Nsc-5504

12. Ccris 1784

13. Nsc 5504

14. Einecs 202-772-6

15. Unii-g4o92ko71z

16. Ai3-08906

17. M-nitro-benzaldehyde

18. 3-nitro Benzaldehyde

19. 3-nitrobenzenealdehyde

20. (3-nitrophenyl)methanone

21. Wln: Wnr Cvh

22. 3-nitrobenzenecarboxaldehyde

23. Ec 202-772-6

24. 3-nitrobenzaldehyde, 99%

25. Dsstox_cid_29342

26. Dsstox_rid_83458

27. Dsstox_gsid_49383

28. Schembl54487

29. Chembl238132

30. Dtxsid8049383

31. Nsc5504

32. Zinc163576

33. Act07098

34. Amy14935

35. Tox21_202955

36. Bbl011958

37. Stk199270

38. Akos000118886

39. Cs-w018126

40. Ps-3388

41. Cas-99-61-6

42. Meta-nitrobenzaldehyde M-nitrobenzaldehyde

43. Ncgc00260501-01

44. Ac-10904

45. Sy001556

46. 3-nitrobenzaldehyde, Reagentplus(r), 99%

47. Db-024310

48. Ft-0616232

49. N0129

50. 3-nitrobenzaldehyde, Technical, >=95% (gc)

51. A846056

52. Ap-065/40233249

53. 3-nitrobenzaldehyde, Vetec(tm) Reagent Grade, 98%

54. Q2816007

55. W-100029

56. F1294-0141

57. Cyclohexane-1,2-diamine; 5-(1,2-dihydroxyethyl)-3-hydroxy-4-oxo-furan-2-olate; Platinum(2+)

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₅NO₃
Molecular Weight	151.12 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	151.026943022 g/mol
Monoisotopic Mass	151.026943022 g/mol
Topological Polar Surface Area	62.9 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	164
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