CAS 59382-59-1

Chemistry, 3 End Use API, 22 Related Intermediates

Manufacturers/Suppliers

4 Suppliers

4 Suppliers

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

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 Formula	C₉H₉NO₄
Molecular Weight	195.17 g/mol
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	195.05315777 g/mol
Monoisotopic Mass	195.05315777 g/mol
Topological Polar Surface Area	72.1 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	236
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