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Spectral Data   Additional Data   Download  
Molecule
10005931
Chemical name(s)PHENOL,2-CHLORO
Chemical formulaC6H5OCl
Molecular weight128.556
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 95-57-8
Additional information NCI Database; ChEBI;
Links from Unichem: ChEMBL;DrugBank;PDBe (Protein Data Bank Europe);KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand;ChEBI (Chemical Entities of Biological Interest).;ZINC;eMolecules;IBM strategic IP insight platfor... (truncated)
Molecule keywords
DOI
13C Spectrum
10037909 Rating: 10
Type13C
Measurement conditions
Temperature [K]Unreported
SolventUnreported
Field Strength [MHz]Unreported
Assignment MethodUnreported
Literature S. Berger; S. Braun; H.-O. Kalinowski: 13-C-NMR-Spektroskopie, New York: Thieme Verlag 1984.
Additional comments209.MOL; Multiplicities generated automatically from H count
Additional information
Spectrum categories


Spectral Data   Additional Data   Download  
Type: 13C Unreported Double click to get resizeable window!
Atom
No. ⇓
Mult.(coupling const.)
Meas.
Shift
Intensity
expt-0
1 S 151.5 0.336 151.8
2 S 120.2 0.084 120.3
3 D 129.2 0.689 129.3
4 D 121.5 0.725 121.5
5 D 128.4 1.0 128.5
6 D 116.5 0.971 116.3

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Spectral Data   Additional Data   Download  
Type: 1H Unreported Double click to get resizeable window!
Atom
No. ⇓
Mult.(coupling const.)
Meas.
Shift
3-H 7.287
4-H 6.853
5-H 7.159
6-H 7.010
7-H 5.610

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