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8-chlorocaffeine

View entire compound with spectra: 2 NMR, 1 FTIR, 3 UV-Vis, and 3 MS (GC)

8-chlorocaffeine
SpectraBase Compound ID KL5fkv1oxQn
InChI InChI=1S/C8H9ClN4O2/c1-11-4-5(10-7(11)9)12(2)8(15)13(3)6(4)14/h1-3H3
InChIKey HGKPGBJNNATDRR-UHFFFAOYSA-N
Mol Weight 228.64 g/mol
Molecular Formula C8H9ClN4O2
Exact Mass 228.041403 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 4WRbRHuMFbB
Name 8-CHLOROCAFFEINE
Source of Sample Eastman Organic Chemicals, Rochester, New York
Comments Tentative assignment
Copyright Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C8H9ClN4O2
InChI InChI=1S/C8H9ClN4O2/c1-11-4-5(10-7(11)9)12(2)8(15)13(3)6(4)14/h1-3H3
InChIKey HGKPGBJNNATDRR-UHFFFAOYSA-N
Melting Point 185-189C
Molecular Weight 228.64
Solvent Chloroform-d; Reference=TMS Spectrometer= Varian CFT-20
Synonyms CAFFEINE, 8-CHLORO-,