2-Chlorobenzoic Acid
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C7H5ClO2
Molecular Weight: 156.566
InChI= 1/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/f/h9H
IUPAC Name:  2-Chlorobenzoic acid
CAS Number: 118-91-2
PubChem: 8374
NMRShiftDB: 20097205
Spectrometer: 300 MHz
Solvent: CDCl3
Provided by:  FTNMR FID Archive - Pacific Lutheran University

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton1638486024.11-1665.404?
carbon163848820000.00-2103.814?


1D Proton Spectrum:

1D Proton Spectrum


1D Carbon Spectrum (Deuterated Solvent Resonances Subtracted):

1D Carbon Spectrum


 

Automated VerifyIt Proton Assignments:

Proton Assignments
 

Automated VerifyIt Carbon Assignments:

Carbon Assignments

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

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.979675 (    8374)    2: 0.973720 (   74041)    3: 0.972555 (     447)
    4: 0.971239 (    6318)    5: 0.953427 (11051907)    6: 0.937698 (  593609)
    7: 0.931270 (   17022)    8: 0.930538 (  528393)    9: 0.929434 (   12481)
   10: 0.928340 (  593616)
			

Top 10 FindIt Molecular Structures Consistent With Molecular Formula, and 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: 0.938372 (    8374)    2: 0.930991 (     447)    3: 0.926045 (    6318)
    4: 0.780615 (   74041)    5: 0.770825 (11051907)    6: 0.759320 (  593376)
    7: 0.753057 (   17022)    8: 0.745641 (  519651)    9: 0.732024 (  528393)
   10: 0.726097 (10920765)
			

Comments:

FindIt identifies the correct structure at its top position for molecular formula and proton results. The molecular formula is also needed for proton and carbon results, as the carbon resonances have shifts up to 4 ppm (the carboxyl carbon) different from expected shifts. The likely reason is the CDCl3 solvent was used, while the reference compounds were determined in DMSO-d6.


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