1-Bromoethyl Acetate

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Also known as: 40258-78-4, 1-acetoxyethyl bromide, 1-(acetoxy)ethyl bromide, Mfcd08061392, 1-bromoethylacetate, (rs)-1-acetoxyethyl bromide

Molecular Formula

C₄H₇BrO₂

Molecular Weight

167.00 g/mol

InChI Key

IIASCQBFNHWZBE-UHFFFAOYSA-N

1 2D Structure

CAS 40258-78-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-bromoethyl acetate

2.1.2 InChI

InChI=1S/C4H7BrO2/c1-3(5)7-4(2)6/h3H,1-2H3

2.1.3 InChI Key

IIASCQBFNHWZBE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(OC(=O)C)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 40258-78-4

2. 1-acetoxyethyl Bromide

3. 1-(acetoxy)ethyl Bromide

4. Mfcd08061392

5. 1-bromoethylacetate

6. (rs)-1-acetoxyethyl Bromide

7. Acetic Acid 1-bromo-ethyl Ester

8. 1-acetoxy-1-ethyl Bromide

9. (rs)-1-acetoxyethylbromide

10. (rs) 1-acetoxyethyl Bromide

11. Schembl230054

12. Acetic Acid 1-bromoethyl Ester

13. Dtxsid10456514

14. Bcp30449

15. Akos006285717

16. Fs-4056

17. Sy067153

18. Cs-0135277

19. Ft-0663735

20. 258b784

21. 1-acetoxyethyl Bromide Pound>>acetic Acid 1-bromo-ethyl Ester

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₄H₇BrO₂
Molecular Weight	167.00 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	165.96294 g/mol
Monoisotopic Mass	165.96294 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	72.1
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1