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2D Structure
Also known as: 1611-92-3, 1,3-dibromo-5-methylbenzene, Benzene, 1,3-dibromo-5-methyl-, Toluene, 3,5-dibromo-, Mfcd00013528, 3 ,5-dibromotoluene
Molecular Formula
C7H6Br2
Molecular Weight
249.93  g/mol
InChI Key
DPKKOVGCHDUSAI-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1,3-dibromo-5-methylbenzene
2.1.2 InChI
InChI=1S/C7H6Br2/c1-5-2-6(8)4-7(9)3-5/h2-4H,1H3
2.1.3 InChI Key
DPKKOVGCHDUSAI-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=CC(=CC(=C1)Br)Br
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1611-92-3

2. 1,3-dibromo-5-methylbenzene

3. Benzene, 1,3-dibromo-5-methyl-

4. Toluene, 3,5-dibromo-

5. Mfcd00013528

6. 3 ,5-dibromotoluene

7. 1,3-dibromo-5-methyl-benzene

8. 3,5-dibromtoluol

9. Nsc87347

10. 3,5-dibromo-toluene

11. Nciopen2_005408

12. 3,5-dibromotoluene, 97%

13. Benzene,3-dibromo-5-methyl-

14. Schembl156099

15. 1,3 Dibromo -5-methyl Benzene

16. Dtxsid80167064

17. Hms1662k01

18. Zinc138007

19. Act04239

20. Bcp30602

21. Ccg-40601

22. Ck2342

23. Nsc 87347

24. Nsc-87347

25. Akos005257027

26. Cs-w012650

27. Ps-7488

28. Ac-25932

29. Sy016909

30. Db-023763

31. Am20030083

32. D3376

33. Ft-0658248

34. A19663

35. A833301

36. Sr-01000630730-1

37. F0001-0577

38. 1,3-dibromo-5-methyl-benzene;1,4-dibromo-2-methylbenzene

39. Toluene, 3,5-dibromo-;1,3-dibromo-5-methylbenzene Pound>>benzene, 1,3-dibromo-5-methyl-

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 249.93 g/mol
Molecular Formula C7H6Br2
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Exact Mass249.88158 g/mol
Monoisotopic Mass247.88363 g/mol
Topological Polar Surface Area0 Ų
Heavy Atom Count9
Formal Charge0
Complexity82.9
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1