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2D Structure
Also known as: 55666-43-8, Tert-butyl 3-bromopropionate, Propanoic acid, 3-bromo-, 1,1-dimethylethyl ester, Mfcd04974087, Tert-butyl3-bromopropanoate, Nsc82471
Molecular Formula
C7H13BrO2
Molecular Weight
209.08  g/mol
InChI Key
RMWVUWLBLWBQDS-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
tert-butyl 3-bromopropanoate
2.1.2 InChI
InChI=1S/C7H13BrO2/c1-7(2,3)10-6(9)4-5-8/h4-5H2,1-3H3
2.1.3 InChI Key
RMWVUWLBLWBQDS-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)(C)OC(=O)CCBr
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 55666-43-8

2. Tert-butyl 3-bromopropionate

3. Propanoic Acid, 3-bromo-, 1,1-dimethylethyl Ester

4. Mfcd04974087

5. Tert-butyl3-bromopropanoate

6. Nsc82471

7. T-butyl 3-bromopropanoate

8. T-butyl 3-bromopropionate

9. Nciopen2_004463

10. Tert-butyl-3-bromopropionate

11. Schembl27879

12. Tert-butyl 3-bromo-propanoate

13. Tert-butyl-3-bromo-propanoate

14. Dtxsid40292427

15. Zinc1631297

16. 1,1-dimethylethyl 3-bromopropanoate

17. Tert-butyl 3-bromopropionate, 97%

18. Ab6580

19. Nsc 82471

20. Nsc-82471

21. 3-bromo-propionic Acid Tert Butylester

22. Akos016013747

23. Cs-w022995

24. Ds-5247

25. 3-bromo-propionic Acid Tert-butyl Ester

26. 3-bromopropanoic Acid, Tert-butyl Ester

27. T-butyl 3-bromopropionate 97

28. Sy025329

29. A901531

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 209.08 g/mol
Molecular Formula C7H13BrO2
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass208.00989 g/mol
Monoisotopic Mass208.00989 g/mol
Topological Polar Surface Area26.3 Ų
Heavy Atom Count10
Formal Charge0
Complexity115
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1