CAS 23876-15-5

DRL offers a portfolio of products & services, including APIs, CMO services, generics, biosimilars & differentiated formulations.

Virtual Booth

Contact Supplier

Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

CHEMISTRY

Discover Molecule Insights

BUILDING BLOCK

1 Suppliers, 1 End Use APIs, 5 Related Intermediates

1 Suppliers
1 End Use APIs
5 Related Intermediates

Chemistry

Click the arrow to open the dropdown

Click the button for full data set

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

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 Formula	C₉H₉NO₄
Molecular Weight	195.17 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
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	83.1 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