CAS 5445-19-2

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Also known as: 5445-19-2, 2-bromohexanoic acid methyl ester, 4554-19-2, Methyl 2-bromocaproate, Hexanoic acid, 2-bromo-, methyl ester, 70288-61-8

Molecular Formula

C₇H₁₃BrO₂

Molecular Weight

209.08 g/mol

InChI Key

YGLPDRIMFIXNBI-UHFFFAOYSA-N

1 2D Structure

CAS 5445-19-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-bromohexanoate

2.1.2 InChI

InChI=1S/C7H13BrO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5H2,1-2H3

2.1.3 InChI Key

YGLPDRIMFIXNBI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCC(C(=O)OC)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 5445-19-2

2. 2-bromohexanoic Acid Methyl Ester

3. 4554-19-2

4. Methyl 2-bromocaproate

5. Hexanoic Acid, 2-bromo-, Methyl Ester

6. 70288-61-8

7. Methyl2-bromohexanoate

8. Mfcd00045038

9. Methyl 2-bromanylhexanoate

10. Einecs 226-643-9

11. Methyl Bromohexanoate

12. Methyl-2-bromohexanoate

13. Methyl Alpha-bromo Hexanoate

14. 2-bromohexanoicacidmethylester

15. Schembl873757

16. Dtxsid9052715

17. Yglpdrimfixnbi-uhfffaoysa-n

18. 2-bromo-hexanoic Acid Methyl Ester

19. Amy21797

20. Cs-m2020

21. Nsc21976

22. Br1274

23. Nsc 21976

24. Nsc-21976

25. Akos015917714

26. As-12642

27. Sy052225

28. Methyl 2-bromohexanoate, >=99.0% (gc)

29. Ft-0628441

30. Ft-0628442

31. M2378

32. En300-66711

33. F20310

34. A826842

35. A830187

36. W-105624

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₃BrO₂
Molecular Weight	209.08 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	26.3
Heavy Atom Count	10
Formal Charge	0
Complexity	104
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