CAS 104224-63-7

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Also known as: 104224-63-7, 2-(1-adamantyl)-4-bromoanisole, 1-(5-bromo-2-methoxy-phenyl)adamantane, 2-(1-adamantane)-4-bromoanisole, 2-(1-adamantyl)-4-bromo anisole, Tricyclo[3.3.1.13,7]decane, 1-(5-bromo-2-methoxyphenyl)-

Molecular Formula

C₁₇H₂₁BrO

Molecular Weight

321.3 g/mol

InChI Key

QQAMHHZQONQBFZ-UHFFFAOYSA-N

1 2D Structure

CAS 104224-63-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(5-bromo-2-methoxyphenyl)adamantane

2.1.2 InChI

InChI=1S/C17H21BrO/c1-19-16-3-2-14(18)7-15(16)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13H,4-6,8-10H2,1H3

2.1.3 InChI Key

QQAMHHZQONQBFZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=C(C=C1)Br)C23CC4CC(C2)CC(C4)C3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 104224-63-7

2. 2-(1-adamantyl)-4-bromoanisole

3. 1-(5-bromo-2-methoxy-phenyl)adamantane

4. 2-(1-adamantane)-4-bromoanisole

5. 2-(1-adamantyl)-4-bromo Anisole

6. Tricyclo[3.3.1.13,7]decane, 1-(5-bromo-2-methoxyphenyl)-

7. Mfcd03855308

8. Schembl178217

9. Schembl12635527

10. 2-(1-adamantyl)-4bromo Anisole

11. Dtxsid30391054

12. 2-(1-adamantyl)-4-bromo-anisole

13. Amy40347

14. Bcp17031

15. Zinc4653425

16. Ac7880

17. Stk664462

18. Akos003351508

19. Akos025310648

20. 2-(1-adamantyl)-4-bromomethoxybenzene

21. Ab16832

22. Ac-7765

23. Cs-w009894

24. 1-(5-bromo-2-methoxyphenyl) Adamantane

25. 1-(5-bromo-2-methoxyphenyl)-adamantane

26. Ncgc00340352-01

27. As-13412

28. Ls-14590

29. Sy051028

30. 3-(1-adamantyl)-1-bromo-4-methoxybenzene

31. 3-(1-adamantyl)-4-methoxy-1-bromobenzene

32. Ft-0642563

33. Ab01333004-02

34. 224a637

35. Q-101321

36. 1-(5-bromo-2-methoxyphenyl)tricyclo[3.3.1.1~3,7~]decane

2.3 Create Date

2005-09-06

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₁BrO
Molecular Weight	321.3 g/mol
XLogP3	6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	320.07758 g/mol
Monoisotopic Mass	320.07758 g/mol
Topological Polar Surface Area	9.2 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	312
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