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Also known as: 59382-59-1, Benzoic acid, 2-methyl-3-nitro-, methyl ester, Methyl 3-nitro-o-toluate, 2-methyl-3-nitrobenzoic acid methyl ester, Mfcd00082564, Methyl2-methyl-3-nitrobenzoate
Molecular Formula
C9H9NO4
Molecular Weight
195.17  g/mol
InChI Key
CRZGFIMLHZTLGT-UHFFFAOYSA-N

CAS 59382-59-1
1 2D Structure

CAS 59382-59-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl 2-methyl-3-nitrobenzoate
2.1.2 InChI
InChI=1S/C9H9NO4/c1-6-7(9(11)14-2)4-3-5-8(6)10(12)13/h3-5H,1-2H3
2.1.3 InChI Key
CRZGFIMLHZTLGT-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=C(C=CC=C1[N+](=O)[O-])C(=O)OC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 59382-59-1

2. Benzoic Acid, 2-methyl-3-nitro-, Methyl Ester

3. Methyl 3-nitro-o-toluate

4. 2-methyl-3-nitrobenzoic Acid Methyl Ester

5. Mfcd00082564

6. Methyl2-methyl-3-nitrobenzoate

7. Schembl307312

8. Methyl3-nitro-2-methylbenzoate

9. Methyl 3-nitro-2-methylbenzoate

10. Dtxsid30345017

11. 2-methyl-3-(nitromethyl)benzoate

12. Act00897

13. Albb-023475

14. Bcp21848

15. Cs-b0152

16. Methyl 2-methyl-3-nitrobenzoate #

17. Str08156

18. Zinc2149906

19. 3-nitro-o-toluic Acid Methyl Ester

20. Ab9754

21. Akos003390080

22. Ab03098

23. Ac-4829

24. Methyl 2-methyl-3-nitrobenzoate, 97%

25. Am804105

26. Bp-10734

27. Sy004356

28. 2-methyl-3-nitro-benzoic Acid Methyl Ester

29. 2-methyl-3-nitrobenzoic Acid, Methyl Ester

30. Ft-0628461

31. M2144

32. 10b-068

33. J-522044

34. Methyl 3-nitro-o-toluate Pound>>2-methyl-3-nitrobenzoic Acid Methyl Ester

2.3 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 195.17 g/mol
Molecular Formula C9H9NO4
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass195.05315777 g/mol
Monoisotopic Mass195.05315777 g/mol
Topological Polar Surface Area72.1 Ų
Heavy Atom Count14
Formal Charge0
Complexity236
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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