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CAS 591-18-4  manufacturers and suppliers on PharmaCompass

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CAS 591-18-4 
Also known as: 591-18-4, 3-bromoiodobenzene, Benzene, 1-bromo-3-iodo-, M-bromoiodobenzene, 3-bromo-1-iodobenzene, 1-iodo-3-bromobenzene
Molecular Formula
C6H4BrI
Molecular Weight
282.90  g/mol
InChI Key
CTPUUDQIXKUAMO-UHFFFAOYSA-N
FDA UNII
MQH7NC2UMH

1 2D Structure

CAS 591-18-4 

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-bromo-3-iodobenzene
2.1.2 InChI
InChI=1S/C6H4BrI/c7-5-2-1-3-6(8)4-5/h1-4H
2.1.3 InChI Key
CTPUUDQIXKUAMO-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=CC(=C1)I)Br
2.2 Other Identifiers
2.2.1 UNII
MQH7NC2UMH
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 591-18-4

2. 3-bromoiodobenzene

3. Benzene, 1-bromo-3-iodo-

4. M-bromoiodobenzene

5. 3-bromo-1-iodobenzene

6. 1-iodo-3-bromobenzene

7. Mqh7nc2umh

8. Mfcd00001043

9. 1-bromo-3-iodo-benzene

10. Benzene, 1-bromo-3-iodo

11. M-bromjodbenzol

12. 3-iodobromobenzene

13. 3-bromo Iodobenzene

14. 3-iodo-bromobenzene

15. Einecs 209-703-9

16. Unii-mqh7nc2umh

17. 1-bromo-3-iodo Benzene

18. 1-bromo-5-iodo-benzene

19. 3-bromo-1-iodo-benzene

20. 3-bromoiodobenzene, 98%

21. Schembl79244

22. 1-bromanyl-3-iodanyl-benzene

23. Dtxsid9060447

24. Zinc409252

25. Act05730

26. Akos005254502

27. Cs-w008957

28. Gs-3094

29. Pb47618

30. Sy005126

31. Db-013829

32. Am20040796

33. Bb 0259552

34. Ft-0615226

35. P15297

36. A832168

37. J-504425

38. Z1696824213

2.4 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 282.90 g/mol
Molecular Formula C6H4BrI
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Exact Mass281.85411 g/mol
Monoisotopic Mass281.85411 g/mol
Topological Polar Surface Area0 Ų
Heavy Atom Count8
Formal Charge0
Complexity74.9
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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