CAS 13335-71-2

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Also known as: 13335-71-2, 2,6-dimethylphenoxyacetic acid, 2-(2,6-dimethylphenoxy)acetic acid, (2,6-dimethyl-phenoxy)-acetic acid, Acetic acid, (2,6-dimethylphenoxy)-, (2,6-xylyloxy) acetic acid

Molecular Formula

C₁₀H₁₂O₃

Molecular Weight

180.20 g/mol

InChI Key

MLBCURLNKYKBEQ-UHFFFAOYSA-N

FDA UNII

8RVEL9W5CF

1 2D Structure

CAS 13335-71-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(2,6-dimethylphenoxy)acetic acid

2.1.2 InChI

InChI=1S/C10H12O3/c1-7-4-3-5-8(2)10(7)13-6-9(11)12/h3-5H,6H2,1-2H3,(H,11,12)

2.1.3 InChI Key

MLBCURLNKYKBEQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C(=CC=C1)C)OCC(=O)O

2.2 Other Identifiers

2.2.1 UNII

8RVEL9W5CF

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 13335-71-2

2. 2,6-dimethylphenoxyacetic Acid

3. 2-(2,6-dimethylphenoxy)acetic Acid

4. (2,6-dimethyl-phenoxy)-acetic Acid

5. Acetic Acid, (2,6-dimethylphenoxy)-

6. (2,6-xylyloxy) Acetic Acid

7. Acetic Acid, (2,6-xylyloxy)-

8. 8rvel9w5cf

9. Acetic Acid, 2-(2,6-dimethylphenoxy)-

10. Mfcd00156912

11. Nsc-408599

12. Acetic Acid, (2,6-dimethylphenoxy)- (9ci)

13. Nsc408599

14. Nsc 408599

15. Unii-8rvel9w5cf

16. Acetic Acid,6-xylyloxy)-

17. Ec 430-910-7

18. Schembl830740

19. 2,6-dimethylphenoxy Acetic Acid

20. Acetic Acid,6-dimethylphenoxy)-

21. Dtxsid50158085

22. Hms3604n03

23. Zinc120508

24. 2-(2,6-dimethylphenoxy)aceticacid

25. Albb-013955

26. Bcp12802

27. Bbl015280

28. Stk103312

29. Akos000103357

30. Lopinavir Impurity B [who-ip]

31. Ac-1067

32. Db07634

33. As-63174

34. Db-016290

35. Bb 0217644

36. Cs-0120432

37. D4345

38. Ft-0654872

39. En300-06394

40. D90277

41. 335d712

42. J-507518

43. Q27096855

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₂O₃
Molecular Weight	180.20 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	180.078644241 g/mol
Monoisotopic Mass	180.078644241 g/mol
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	169
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