2,4-Dichlorobenzoic Acid (C7H4O2Cl2)
BMRB entry bmse000672
Entry DOI: doi:10.13018/BMSE000672
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000672.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000672.molAll files for
bmse000672Time Domain Data:
bmse000672.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C5 | C5 | 126.861 | 1 |
| C6 | C6 | 136.211 | 1 |
| C2 | C7 | 133.581 | 1 |
| C3 | C8 | 131.497 | 1 |
| C1 | C9 | 126.995 | 1 |
| C4 | C10 | 139.385 | 1 |
| C7 | C11 | 169.782 | 1 |
| H13 | H12 | 7.446 | 1 |
| H14 | H13 | 7.016 | 1 |
| H12 | H14 | 6.588 | 1 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
3: 1D 13C
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
