1-Bromo-2-iodobenzene
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C6H4BrI
Molecular Weight: 282.904
InChI= 1/C6H4BrI/c7-5-3-1-2-4-6(5)8/h1-4H
IUPAC Name:  1-Bromo-2-iodobenzene
CAS Number: 583-55-1
PubChem: 11415
NMRShiftDB: 20028167
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Beginning Problem #4


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.6698  0.25
7.6659  0.25
7.6500  0.25
7.6461  0.25
7.4321  0.25
7.4283  0.25
7.4185  0.25
7.4121  0.25
7.0213  0.125
7.0174  0.125
7.0028  0.25
7.0014  0.25
6.9829  0.125
6.9790  0.125
6.8108  0.125
6.8070  0.125
6.7911  0.25
6.7793  0.25
6.7726  0.125
6.7688  0.125
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
140.259
132.686
129.663
129.377
128.329
101.183
			
 

Automated VerifyIt Proton Assignments:

Proton Assignments
 

Automated VerifyIt Carbon Assignments:

Carbon Assignments

Top 3 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 1. (Only 3 structures are consistent with the molecular formula.)

FindIt Structures

 Best 3 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.987234 (   11415)    2: 0.985328 (   11561)    3: 0.983116 (   11522)
			

Top 10 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.984678 (   11415)    2: 0.963048 (  223157)    3: 0.962224 (  238444)
    4: 0.955365 ( 5323620)    5: 0.952681 (   78391)    6: 0.950279 (  286896)
    7: 0.949902 (  238344)    8: 0.949600 (  427890)    9: 0.949247 (    8268)
   10: 0.948874 (  640468)
			

Comments:

The correct structure gets the top FindIt place.


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