CAS 590-92-1

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Also known as: 590-92-1, 3-bromopropanoic acid, Propanoic acid, 3-bromo-, 2-carboxyethyl bromide, Propionic acid, 3-bromo-, Beta-bromopropionic acid

Molecular Formula

C₃H₅BrO₂

Molecular Weight

152.97 g/mol

InChI Key

DHXNZYCXMFBMHE-UHFFFAOYSA-N

FDA UNII

WFZ7CSR69R

1 2D Structure

CAS 590-92-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-bromopropanoic acid

2.1.2 InChI

InChI=1S/C3H5BrO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)

2.1.3 InChI Key

DHXNZYCXMFBMHE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(CBr)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

WFZ7CSR69R

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Beta-bromopropionate

2.3.2 Depositor-Supplied Synonyms

1. 590-92-1

2. 3-bromopropanoic Acid

3. Propanoic Acid, 3-bromo-

4. 2-carboxyethyl Bromide

5. Propionic Acid, 3-bromo-

6. Beta-bromopropionic Acid

7. Beta-bromopropanoic Acid

8. 3-bromo-propionic Acid

9. .beta.-bromopropionic Acid

10. Wfz7csr69r

11. Nsc-2638

12. Hsdb 5496

13. Nsc 2638

14. Einecs 209-694-1

15. Unii-wfz7csr69r

16. Brn 1071333

17. Ai3-18966

18. 3- Bromopropionic Acid

19. Ss--bromopropionic Acid

20. Wln: Qv2e

21. Br(ch2)2co2h

22. Schembl28472

23. 3-bromopropionic Acid, 97%

24. Chembl4569339

25. Dtxsid9060443

26. Nsc2638

27. .beta.-bromopropanoic Acid

28. Str00360

29. Zinc1641049

30. Mfcd00002763

31. Stl282736

32. Akos005111073

33. Propionic Acid, .beta.-bromo-

34. Sb40497

35. .beta.-bromopropionic Acid [mi]

36. Db-003922

37. Am20100434

38. B0645

39. Ft-0615241

40. Ft-0653176

41. En300-20490

42. P17146

43. W-105346

44. Q22133309

45. F2191-0199

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₃H₅BrO₂
Molecular Weight	152.97 g/mol
XLogP3	0.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	151.94729 g/mol
Monoisotopic Mass	151.94729 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	52.8
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