CAS 94749-73-2

1 2D Structure

CAS 94749-73-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(6-bromohexoxy)butylbenzene

2.1.2 InChI

InChI=1S/C16H25BrO/c17-13-7-1-2-8-14-18-15-9-6-12-16-10-4-3-5-11-16/h3-5,10-11H,1-2,6-9,12-15H2

2.1.3 InChI Key

HYRIAERKUPZOCS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)CCCCOCCCCCCBr

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 94749-73-2

2. 4-(6-bromohexoxy)butylbenzene

3. (4-((6-bromohexyl)oxy)butyl)benzene

4. (4-(6-bromohexyloxy)butyl)benzene

5. [4-[(6-bromohexyl)oxy]butyl]benzene

6. {4-[(6-bromohexyl)oxy]butyl}benzene

7. Schembl454150

8. 4-(6-bromohexyloxy)butylbenzene

9. Amy7538

10. Dtxsid50451902

11. 4-(6-bromohexyloxy)-butylbenzene

12. 6-(4-phenylbutoxy)-hexyl-bromide

13. 4-[(6-bromohexyl)oxy]butylbenzene

14. 6-(4-phenyl-butoxy)-hexyl Bromide

15. Zinc2569980

16. (6-bromohexyl)(4-phenylbutyl) Ether

17. 1-(4-(6-bromohexyloxy)butyl)benzene

18. [4-[(6-bromohexyl)oxyl]butyl]benzene

19. Ab92080

20. [4-(6-bromo-hexyloxy)-butyl]-benzene

21. 1-bromo-6-(4-phenylbut-1-yloxy)hexane

22. Cs-0458176

23. Ft-0729971

24. E88175

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₅BrO
Molecular Weight	313.27 g/mol
XLogP3	4.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	11
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	9.2
Heavy Atom Count	18
Formal Charge	0
Complexity	167
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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CAS 94749-73-2

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