CAS 2044-88-4

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Also known as: 2044-88-4, 2,4-dinitro-n-methylaniline, (2,4-dinitro-phenyl)-methyl-amine, Benzenamine, n-methyl-2,4-dinitro-, (2,4-dinitrophenyl)methylamine, Aniline, n-methyl-2,4-dinitro-

Molecular Formula

C₇H₇N₃O₄

Molecular Weight

197.15 g/mol

InChI Key

IQEJEZOCXWJNKR-UHFFFAOYSA-N

FDA UNII

YMZ75L8MPZ

1 2D Structure

CAS 2044-88-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-methyl-2,4-dinitroaniline

2.1.2 InChI

InChI=1S/C7H7N3O4/c1-8-6-3-2-5(9(11)12)4-7(6)10(13)14/h2-4,8H,1H3

2.1.3 InChI Key

IQEJEZOCXWJNKR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]

2.2 Other Identifiers

2.2.1 UNII

YMZ75L8MPZ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2,4-dinitrophenylmethylamine

2.3.2 Depositor-Supplied Synonyms

1. 2044-88-4

2. 2,4-dinitro-n-methylaniline

3. (2,4-dinitro-phenyl)-methyl-amine

4. Benzenamine, N-methyl-2,4-dinitro-

5. (2,4-dinitrophenyl)methylamine

6. Aniline, N-methyl-2,4-dinitro-

7. 2,4-dinitrophenylmethylamine

8. Ymz75l8mpz

9. N-methyl-2,4-dinitrobenzenamine

10. Nsc-36958

11. N'-methyl-2,4-dinitroaniline

12. N-methyl-2,4-dinitro-aniline

13. Unii-ymz75l8mpz

14. Nsc 36958

15. Einecs 218-062-4

16. Einecs 275-689-6

17. 1-(methylamino)-2,4-dinitrobenzene

18. N-methyl-2,4(or 2,6)-dinitroaniline

19. Ai3-30796

20. Schembl365880

21. Dtxsid80942616

22. 1-methylamino-2,4-dinitrobenzene

23. Nsc36958

24. Zinc4115694

25. Ab3953

26. Bbl034683

27. Mfcd00024399

28. Stl356369

29. Akos000352078

30. N-(2,4-dinitrophenyl)-n-methylamine

31. 71607-48-2

32. As-62064

33. Db-066209

34. Bb 0218044

35. Ft-0671703

36. 044d884

37. Ae-641/30106017

38. J-013332

39. J-523646

40. Q27294598

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₇N₃O₄
Molecular Weight	197.15 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	197.04365571 g/mol
Monoisotopic Mass	197.04365571 g/mol
Topological Polar Surface Area	104 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	234
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