CAS No 5471-82-9

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Also known as: 5471-82-9, Methyl3-methyl-2-nitrobenzoate, Benzoic acid, 3-methyl-2-nitro-, methyl ester, Methyl 3-methyl-2-nitrobenzenecarboxylate, 3-methyl-2-nitrobenzoic acid methyl ester, 2-nitro-3-methylbenzoic acid, methyl ester

Molecular Formula

C₉H₉NO₄

Molecular Weight

195.17 g/mol

InChI Key

NJHDBIXFFZVJGZ-UHFFFAOYSA-N

FDA UNII

67XCE2UHV8

1 2D Structure

CAS No 5471-82-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 3-methyl-2-nitrobenzoate

2.1.2 InChI

InChI=1S/C9H9NO4/c1-6-4-3-5-7(9(11)14-2)8(6)10(12)13/h3-5H,1-2H3

2.1.3 InChI Key

NJHDBIXFFZVJGZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C(=CC=C1)C(=O)OC)[N+](=O)[O-]

2.2 Other Identifiers

2.2.1 UNII

67XCE2UHV8

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 5471-82-9

2. Methyl3-methyl-2-nitrobenzoate

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

4. Methyl 3-methyl-2-nitrobenzenecarboxylate

5. 3-methyl-2-nitrobenzoic Acid Methyl Ester

6. 2-nitro-3-methylbenzoic Acid, Methyl Ester

7. 67xce2uhv8

8. Mfcd01003947

9. Nsc-28461

10. Methyl 3-methyl-2-nitro Benzoate

11. Nsc28461

12. Nsc 28461

13. Unii-67xce2uhv8

14. Schembl1032670

15. Dtxsid6063933

16. Methyl 2-nitro-3-methylbenzoate

17. Bcp27599

18. Cs-m3738

19. Akos005069627

20. Ac-5779

21. 2-methyl-6-methoxycarbonyl-nitrobenzene

22. Sy017255

23. A7956

24. Am20060986

25. M2213

26. 2-nitro-3-methylbenzoic Acid Methyl Ester

27. 11x-0063

28. J-522197

2.4 Create Date

2005-03-26

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	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	72.1
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

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