CAS 2052-01-9

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Chemistry

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Also known as: 2052-01-9, 2-bromo-2-methylpropionic acid, 2-bromoisobutyric acid, Propanoic acid, 2-bromo-2-methyl-, Isobromobutyric acid, Alpha-bromoisobutyric acid

Molecular Formula

C₄H₇BrO₂

Molecular Weight

167.00 g/mol

InChI Key

XXSPGBOGLXKMDU-UHFFFAOYSA-N

FDA UNII

821P2R6B0A

1 2D Structure

CAS 2052-01-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-bromo-2-methylpropanoic acid

2.1.2 InChI

InChI=1S/C4H7BrO2/c1-4(2,5)3(6)7/h1-2H3,(H,6,7)

2.1.3 InChI Key

XXSPGBOGLXKMDU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C(=O)O)Br

2.2 Other Identifiers

2.2.1 UNII

821P2R6B0A

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2052-01-9

2. 2-bromo-2-methylpropionic Acid

3. 2-bromoisobutyric Acid

4. Propanoic Acid, 2-bromo-2-methyl-

5. Isobromobutyric Acid

6. Alpha-bromoisobutyric Acid

7. .alpha.-bromoisobutyric Acid

8. 2-bromo-2-methyl-propanoic Acid

9. Propionic Acid, 2-bromo-2-methyl-

10. Alpha-bromoisobutyricacid

11. Mfcd00004168

12. 821p2r6b0a

13. Nsc-41213

14. 2-bromo-2-methyl-d3-propionic-3,3,3-d3 Acid

15. Ccris 9046

16. Bromoisobutyric Acid

17. Einecs 218-139-2

18. Nsc 41213

19. Bromo-isobutyric Acid

20. Alpha-bromo-alpha-methylpropionic Acid

21. 2-bromo-iso-butyric Acid

22. Schembl138469

23. Unii-821p2r6b0a

24. 2-methyl-2-bromopropionic Acid

25. 3-(3-hydroxyphenyl)benzoicacid

26. 2-bromo-2-methylproprionic Acid

27. Dtxsid8062151

28. Xxspgboglxkmdu-uhfffaoysa-

29. Nsc41213

30. Stl268877

31. Akos015841143

32. 2-bromo-2-methylpropionic Acid, 98%

33. Cs-w017850

34. As-13185

35. Bromo-2-methylpropionic Acid, 2-

36. .alpha.-bromoisobutyric Acid [mi]

37. .alpha.-bromo-.alpha.-methylpropionic Acid

38. Db-020589

39. Am20090161

40. B0605

41. Ft-0611570

42. En300-95625

43. Alpha-bromoisobutyric Acid, Purum, >=98.0% (gc)

44. W-107612

45. Q27269291

46. B2p

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₄H₇BrO₂
Molecular Weight	167.00 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	37.3
Heavy Atom Count	7
Formal Charge	0
Complexity	87.7
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