CAS1532-97-4

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Also known as: 1532-97-4, Isoquinoline, 4-bromo-, 4-bromo-isoquinoline, Mfcd00006904, 4-isoquinolinyl bromide, 4bromoisoquinoline

Molecular Formula

C₉H₆BrN

Molecular Weight

208.05 g/mol

InChI Key

SCRBSGZBTHKAHU-UHFFFAOYSA-N

1 2D Structure

CAS1532-97-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-bromoisoquinoline

2.1.2 InChI

InChI=1S/C9H6BrN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H

2.1.3 InChI Key

SCRBSGZBTHKAHU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C=NC=C2Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1532-97-4

2. Isoquinoline, 4-bromo-

3. 4-bromo-isoquinoline

4. Mfcd00006904

5. 4-isoquinolinyl Bromide

6. 4bromoisoquinoline

7. Nsc56333

8. Einecs 216-244-8

9. Nsc 56333

10. Ai3-61891

11. 4-bromoisoquinoline, 98%

12. Schembl111247

13. Dtxsid00165284

14. Albb-020931

15. Bcp23463

16. Cs-d1707

17. Str02942

18. Nsc-56333

19. Akos000265327

20. Ab00815

21. Ac-2847

22. Fs-2636

23. Bp-10040

24. Hy-34490

25. Sy003110

26. Db-005341

27. Am20070078

28. B0930

29. Ns00024989

30. En300-62642

31. A23332

32. Ac-907/25014358

33. W-108037

34. Z57474193

35. Inchi=1/c9h6brn/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₆BrN
Molecular Weight	208.05 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	12.9
Heavy Atom Count	11
Formal Charge	0
Complexity	138
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