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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

CAS 13335-71-2
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 Weight 180.20 g/mol
Molecular Formula C10H12O3
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass180.078644241 g/mol
Monoisotopic Mass180.078644241 g/mol
Topological Polar Surface Area46.5 Ų
Heavy Atom Count13
Formal Charge0
Complexity169
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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