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2D Structure
Also known as: 71170-82-6, Y75q6455g0, Ethyl 4-bromo-2,2-dicarbethoxybutanoate, 1,1,1-propanetricarboxylic acid, 3-bromo-, triethyl ester, 1,1,1-propanetricarboxylic acid, 3-bromo-, 1,1,1-triethyl ester, Triethyl3-bromopropane-1,1,1-tricarboxylate
Molecular Formula
C12H19BrO6
Molecular Weight
339.18  g/mol
InChI Key
VIMWZZMUASPQPL-UHFFFAOYSA-N
FDA UNII
Y75Q6455G0

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
triethyl 3-bromopropane-1,1,1-tricarboxylate
2.1.2 InChI
InChI=1S/C12H19BrO6/c1-4-17-9(14)12(7-8-13,10(15)18-5-2)11(16)19-6-3/h4-8H2,1-3H3
2.1.3 InChI Key
VIMWZZMUASPQPL-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC(=O)C(CCBr)(C(=O)OCC)C(=O)OCC
2.2 Other Identifiers
2.2.1 UNII
Y75Q6455G0
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 71170-82-6

2. Y75q6455g0

3. Ethyl 4-bromo-2,2-dicarbethoxybutanoate

4. 1,1,1-propanetricarboxylic Acid, 3-bromo-, Triethyl Ester

5. 1,1,1-propanetricarboxylic Acid, 3-bromo-, 1,1,1-triethyl Ester

6. Triethyl3-bromopropane-1,1,1-tricarboxylate

7. Schembl4952112

8. Unii-y75q6455g0

9. Dtxsid00446621

10. Zinc2576829

11. Mfcd02093104

12. Akos028108830

13. Cs-0455132

14. Ft-0686737

15. Triethyl 3-bromo-1,1,1-propanetricarboxylate

16. Triethyl-3-bromopropane-1,1,1-tricarboxylate

17. F20718

18. 170t826

19. A837102

20. 3-bromopropane-1,1,1-tricarboxylic Acid Triethyl Ester

2.4 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 339.18 g/mol
Molecular Formula C12H19BrO6
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass338.03650 g/mol
Monoisotopic Mass338.03650 g/mol
Topological Polar Surface Area78.9 Ų
Heavy Atom Count19
Formal Charge0
Complexity283
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1