CAS 53064-79-2

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Also known as: 53064-79-2, Iodomethyl 2,2-dimethylpropanoate, Pivalic acid iodomethyl ester, 2,2-dimethylpropionic acid iodomethyl ester, Pivaloyloxymethyl iodide, Iodomethyl 2,2-dimethylpropionate

Molecular Formula

C₆H₁₁IO₂

Molecular Weight

242.05 g/mol

InChI Key

PELJISAVHGXLAL-UHFFFAOYSA-N

1 2D Structure

CAS 53064-79-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

iodomethyl 2,2-dimethylpropanoate

2.1.2 InChI

InChI=1S/C6H11IO2/c1-6(2,3)5(8)9-4-7/h4H2,1-3H3

2.1.3 InChI Key

PELJISAVHGXLAL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)C(=O)OCI

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 53064-79-2

2. Iodomethyl 2,2-dimethylpropanoate

3. Pivalic Acid Iodomethyl Ester

4. 2,2-dimethylpropionic Acid Iodomethyl Ester

5. Pivaloyloxymethyl Iodide

6. Iodomethyl 2,2-dimethylpropionate

7. Propanoic Acid, 2,2-dimethyl-, Iodomethyl Ester

8. Mfcd02179270

9. (pivaloyloxy)methyl Iodide

10. Einecs 258-339-7

11. Pomi

12. Pivaloyloxymethyliodide

13. Iodomethyl Trimethylacetate

14. 2,2-dimethyl-propanoic Acid Iodomethyl Ester

15. Schembl248949

16. Dtxsid70201128

17. Act05565

18. Amy13386

19. Zinc2391848

20. Trimethylacetic Acid Iodomethyl Ester

21. Akos015892725

22. Bs-13181

23. Sy039192

24. 2,2-dimethyl-propionic Acid Iodomethyl Ester

25. 2,2-dimethylpropanoic Acid, Iodomethyl Ester

26. 2,2-dimethylpropionic Acid, Iodomethyl Ester

27. Cs-0066217

28. Ft-0640126

29. I0912

30. 2,2-dimethyl-propionic Acid Iodo-methyl Ester

31. F11433

32. 064i792

33. A829379

34. Iodomethyl Pivalate (stabilized With Copper Chip)

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₁IO₂
Molecular Weight	242.05 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	241.98038 g/mol
Monoisotopic Mass	241.98038 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	104
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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