CAS 488-11-9

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Also known as: 488-11-9, Bromomucic acid, (z)-2,3-dibromo-4-oxobut-2-enoic acid, 2-butenoic acid, 2,3-dibromo-4-oxo-, (2z)-, (2z)-2,3-dibromo-4-oxobut-2-enoic acid, Malealdehydic acid, dibromo-

Molecular Formula

C₄H₂Br₂O₃

Molecular Weight

257.86 g/mol

InChI Key

NCNYEGJDGNOYJX-IHWYPQMZSA-N

1 2D Structure

CAS 488-11-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-2,3-dibromo-4-oxobut-2-enoic acid

2.1.2 InChI

InChI=1S/C4H2Br2O3/c5-2(1-7)3(6)4(8)9/h1H,(H,8,9)/b3-2-

2.1.3 InChI Key

NCNYEGJDGNOYJX-IHWYPQMZSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

C(=O)/C(=C(\C(=O)O)/Br)/Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 488-11-9

2. Bromomucic Acid

3. (z)-2,3-dibromo-4-oxobut-2-enoic Acid

4. 2-butenoic Acid, 2,3-dibromo-4-oxo-, (2z)-

5. (2z)-2,3-dibromo-4-oxobut-2-enoic Acid

6. Malealdehydic Acid, Dibromo-

7. (2z)-2,3-dibromo-4-oxo-2-butenoic Acid

8. Mfcd00063745

9. 2-butenoic Acid, 2,3-dibromo-4-oxo-, (z)-

10. 2,3-dibromo-4-oxo-2-butenoic Acid

11. Mucobromicacid

12. Ccris 6704

13. Einecs 207-670-5

14. Nsc 12426

15. Ai3-16061

16. Mucobromic Acid, 99%

17. (z)-2,3-dibromo-4-oxo-but-2-enoic Acid

18. Dibromoaldehydoacrylic Acid

19. Schembl319076

20. Mucobromic Acid;2,3-dibromo-4-oxo-2-butenoic Acid

21. 2,3-dibromomaleic Aldehyde Acid

22. A,b-dibromo-b-formylacrylic Acid

23. Dtxsid20883397

24. Nsc12426

25. Zinc1724510

26. Nsc-12426

27. Stl194197

28. Akos003625055

29. 2-butenoic Acid, 2,3-dibromo-4-oxo-

30. (z)-2,3-dibromo-4-oxobut-2-enoicacid

31. Bp-10120

32. 2-butenoic Acid,3-dibromo-4-oxo-, (z)-

33. M0471

34. D78114

35. 488m119

36. A815495

37. A827609

38. J-610084

39. Mucobromic Acid 2,3-dibromo-4-oxo-2-butenoic Acid

40. W-106039

41. F2191-0142

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₄H₂Br₂O₃
Molecular Weight	257.86 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	257.83502 g/mol
Monoisotopic Mass	255.83707 g/mol
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	173
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1