3-Bromotoluene
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C7H7Br
Molecular Weight: 171.034
InChI= 1/C7H7Br/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
IUPAC Name:  3-Bromotoluene
CAS Number: 591-17-3
PubChem: 11560
NMRShiftDB: 20027719
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Beginning Problem #15


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.3632  0.11
7.3612  0.11
7.3597  0.11
7.3582  0.11
7.3566  0.11
7.3548  0.11
7.3532  0.11
7.3348  0.11
7.3334  0.11
7.3297  0.11
7.3288  0.11
7.3251  0.11
7.3173  0.11
7.3155  0.11
7.3121  0.11
7.3108  0.11
7.3073  0.11
7.3060  0.11
7.2591  0.01
7.1600  0.18
7.1411  0.18
7.1238  0.18
7.1221  0.18
7.1207  0.18
7.1173  0.18
7.1065  0.18
7.1049  0.18
7.1027  0.18
7.1012  0.18
7.0970  0.18
2.3504  3
2.3492  0.01
1.5453  0.01
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
140.208
132.124
129.793
128.520
127.739
122.339
21.1772
			
 

Automated VerifyIt Proton Assignments:

Proton Assignments
 

Automated VerifyIt Carbon Assignments:

Carbon Assignments

Top 6 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 3. (Only 6 structures are consistent with the molecular formula.)

FindIt Structures

 Best 6 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.991119 (    7805)    2: 0.990890 (    7236)    3: 0.990334 (   11560)
    4: 0.847330 (11073861)    5: 0.841500 (    7498)    6: 0.707477 (10702310)
			

Top 6 FindIt Molecular Structures Consistent With Molecular Formula, and Proton and Carbon Resonances:

The correct structure is at position 3. (Only 6 structures are consistent with the molecular formula.)

FindIt Structures

 Best 6 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.963494 (    7236)    2: 0.948714 (    7805)    3: 0.935924 (   11560)
    4: 0.759548 (    7498)    5: 0.411631 (11073861)    6: 0.082516 (10702310)
			

Comments:

The position of substituents on an aromatic ring was not well defined by proton and carbon shifts.


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