Tert-butyl 3-bromopropanoate

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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

CAS 55666-43-8

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 Formula	C₇H₁₃BrO₂
Molecular Weight	209.08 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	208.00989 g/mol
Monoisotopic Mass	208.00989 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	115
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

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