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Also known as: 23876-15-5, 2-(2-methyl-3-nitrophenyl)acetic acid, 2-methyl-3-nitro-benzeneacetic acid, (2-methyl-3-nitrophenyl)acetic acid, Benzeneacetic acid, 2-methyl-3-nitro-, 2-methyl-3-nitrophenylaceticacid
Molecular Formula
C9H9NO4
Molecular Weight
195.17  g/mol
InChI Key
LWIOFILTAJJDLA-UHFFFAOYSA-N

CAS 23876-15-5
1 2D Structure

CAS 23876-15-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(2-methyl-3-nitrophenyl)acetic acid
2.1.2 InChI
InChI=1S/C9H9NO4/c1-6-7(5-9(11)12)3-2-4-8(6)10(13)14/h2-4H,5H2,1H3,(H,11,12)
2.1.3 InChI Key
LWIOFILTAJJDLA-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=C(C=CC=C1[N+](=O)[O-])CC(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 23876-15-5

2. 2-(2-methyl-3-nitrophenyl)acetic Acid

3. 2-methyl-3-nitro-benzeneacetic Acid

4. (2-methyl-3-nitrophenyl)acetic Acid

5. Benzeneacetic Acid, 2-methyl-3-nitro-

6. 2-methyl-3-nitrophenylaceticacid

7. Mfcd07782132

8. 2-methyl-3-nitrobenzeneacetic Acid

9. (3-nitro-o-tolyl)acetic Acid

10. 2-methyl-3-nitro Phenyl Acetic Acid

11. Schembl1294540

12. Dtxsid40543082

13. 2-methyl-3-nitro Phenylaceticacid

14. Zinc14989260

15. 2-methyl-3-nitro-benzene Acetic Acid

16. Akos009538207

17. Ac-4370

18. Cs-w003436

19. Ds-0611

20. Ps-4105

21. Ethanone, 2-(4-iodophenyl)-1-phenyl-

22. 2-methyl-3-nitrophenylacetic Acid, 97%

23. Sy005250

24. 2-(2-methyl-3-nitro-phenyl)ethanoic Acid

25. Db-001231

26. Am20050552

27. Ft-0638364

28. M1817

29. 876m155

30. A816959

31. W-206861

32. Z1741974990

2.3 Create Date
2007-02-08
3 Chemical and Physical Properties
Molecular Weight 195.17 g/mol
Molecular Formula C9H9NO4
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass195.05315777 g/mol
Monoisotopic Mass195.05315777 g/mol
Topological Polar Surface Area83.1 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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