CAS 591-18-4

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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 Formula	C₆H₄BrI
Molecular Weight	282.90 g/mol
XLogP3	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Exact Mass	281.85411 g/mol
Monoisotopic Mass	281.85411 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	74.9
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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