CAS 20629-35-0

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Also known as: 13991-36-1, (e)-4-bromobut-2-enoic acid, 4-bromobut-2-enoic acid, 20629-35-0, 2-butenoic acid, 4-bromo-, (2e)-, Trans-4-bromo-2-butenoic acid

Molecular Formula

C₄H₅BrO₂

Molecular Weight

164.99 g/mol

InChI Key

DOTGZROJTAUYFQ-OWOJBTEDSA-N

1 2D Structure

CAS 20629-35-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-4-bromobut-2-enoic acid

2.1.2 InChI

InChI=1S/C4H5BrO2/c5-3-1-2-4(6)7/h1-2H,3H2,(H,6,7)/b2-1+

2.1.3 InChI Key

DOTGZROJTAUYFQ-OWOJBTEDSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 13991-36-1

2. (e)-4-bromobut-2-enoic Acid

3. 4-bromobut-2-enoic Acid

4. 20629-35-0

5. 2-butenoic Acid, 4-bromo-, (2e)-

6. Trans-4-bromo-2-butenoic Acid

7. 4-bromocrotonicacid

8. (e)-4-bromocrotonic Acid

9. (2e)-4-bromobut-2-enoic Acid

10. 2-butenoic Acid, 4-bromo-

11. (e)-4-bromo-2-butenoic Acid

12. (2e)-4-bromo-2-butenoic Acid

13. Gamma-bromocrotonic Acid

14. Mfcd00082701

15. 2-butenoic Acid, 4-bromo-, (e)-

16. 4-bromo Crotonic Acid

17. Schembl26710

18. Schembl26711

19. (e)-4-bromobut-2-enoicacid

20. (e)-4-bromo-but-2-enoic Acid

21. Amy7050

22. Dtxsid80878724

23. Bcp11140

24. Zinc2572182

25. Akos015831319

26. Ac-30328

27. As-19617

28. Db-006729

29. Cs-0020044

30. Cs-0356597

2.3 Create Date

2006-04-28

3 Chemical and Physical Properties

Molecular Formula	C₄H₅BrO₂
Molecular Weight	164.99 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	163.94729 g/mol
Monoisotopic Mass	163.94729 g/mol
Topological Polar Surface Area	37.3 Å²
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	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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