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chemie koeln/Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO)  
Spectral Data   Additional Data   Download  
Molecule
60004996
Chemical name(s)4-​(2,​2,​2-​trifluoroethoxy)​-Benzenamine
Chemical formulaC8H8NOF3
Molecular weight191.151
Number of double bond equivalents (DBEs)4.0
Number of all rings, size of smallest set of smallest rings1, 1
Canonical name(s)
CAS-Number 57946-61-9
Additional information
Links from Unichem: ZINC;eMolecules;IBM strategic IP insight platform and the National Institutes of Health;SureChEMBL;PubChem Compounds;Mcule;MolPort;Nikkaji;EPA (Environmental Protection Agency) CompTox Dashboard;Chemi... (truncated)
Molecule keywords
DOI
13C Spectrum
60004161 Rating: 10
Type13C
Measurement conditions
Temperature [K]298
SolventDimethylsulphoxide-D6 (DMSO-D6, C2D6SO)
Field Strength [MHz]100.0
Assignment Method1H, H,H-COSY, H,H-NOESY, H,C-HMQC, H,C-HMBC, DEPTQ, 1H, 13C, 1H, H,H-COSY
Literature
Additional comments
Additional information
Spectrum categorieschemie koeln



Spectral Data   Additional Data   Download  
Type: 1H 600.2000122070312
Atom
No. ⇓
Mult.(coupling const.)
Meas.
Shift
4-H d (8.88) 6.76
5-H d (8.88) 6.53
6-H 4.52
7-H
8-H
9-H q 4.77

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Spectral Data   Additional Data   Download  
Type: H,H-COSY 600.2000122070312
Axis: 1 (H)
Axis: 2 (H)
Atom
Shift
Atom
Shift
4 6.76 5 6.53

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Spectral Data   Additional Data   Download  
Type: H,C-HMBC 600.2000122070312
Axis: 1 (H)
Axis: 2 (C)
Atom
Shift
Atom
Shift
6 4.52 1 148.66
6 4.52 3 124.67
9 4.77 5 115.18
5 6.53 1 148.66
4 6.76 2 144.3

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Spectral Data   Additional Data   Download  
Type: H,H-NOESY 600.2000122070312
Axis: 1 (H)
Axis: 2 (H)
Atom
Shift
Atom
Shift
1 -72.7 6 4.52
6 4.52 1 -72.7
5 6.53 9 4.77
4 6.76 6 4.52
4 6.76 5 6.53

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Spectral Data   Additional Data   Download  
Type: H,C-HMQC 600.2000122070312
Axis: 1 (H)
Axis: 2 (C)
Atom
Shift
Atom
Shift
1 -72.7 3 124.67
6 4.52 6 66.19
5 6.53 5 115.18
4 6.76 4 116.43

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