Bromopivalic Acid

Synopsis, Chemistry

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Also known as: 2843-17-6, 3-bromo-2,2-dimethylpropionic acid, Bromopivalic acid, Propanoic acid, 3-bromo-2,2-dimethyl-, 3-bromo-2,2-dimethyl-propionic acid, Mfcd00055490

Molecular Formula

C₅H₉BrO₂

Molecular Weight

181.03 g/mol

InChI Key

FYHBVTYDATZUEE-UHFFFAOYSA-N

1 2D Structure

Bromopivalic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-bromo-2,2-dimethylpropanoic acid

2.1.2 InChI

InChI=1S/C5H9BrO2/c1-5(2,3-6)4(7)8/h3H2,1-2H3,(H,7,8)

2.1.3 InChI Key

FYHBVTYDATZUEE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(CBr)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2843-17-6

2. 3-bromo-2,2-dimethylpropionic Acid

3. Bromopivalic Acid

4. Propanoic Acid, 3-bromo-2,2-dimethyl-

5. 3-bromo-2,2-dimethyl-propionic Acid

6. Mfcd00055490

7. Nsc115937

8. Beta-bromopivalic Acid

9. 3-bromo-2,2-dimethylpropionicacid

10. Schembl314782

11. Dtxsid50297428

12. Zinc1705454

13. 2,2-dimethyl-3-bromopropionic Acid

14. Ac8762

15. Akos006343702

16. 3-bromo-2,2-di Methyl Propanoic Acid

17. Nsc 115937

18. Nsc-115937

19. Bs-12967

20. Sy139625

21. Db-017491

22. Cs-0308255

23. Ft-0714587

24. Aq-917/42754027

25. J-017067

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₅H₉BrO₂
Molecular Weight	181.03 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	179.97859 g/mol
Monoisotopic Mass	179.97859 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	98.6
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