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7-(2-Chloroethyl)theophylline

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7-(2-Chloroethyl)theophylline
SpectraBase Compound ID FSlmce9vhK0
InChI InChI=1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3
InChIKey QCIARNIKNKKHFH-UHFFFAOYSA-N
Mol Weight 242.67 g/mol
Molecular Formula C9H11ClN4O2
Exact Mass 242.057053 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AvoKejIWYrw
Name 7-(2-CHLOROETHYL)THEOPHYLLINE
Source of Sample Aldrich Chemical Company, Inc., Milwaukee, Wisconsin
Comments Tentative assignment
Copyright Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C9H11ClN4O2
InChI InChI=1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3
InChIKey QCIARNIKNKKHFH-UHFFFAOYSA-N
Melting Point 124-125C
Molecular Weight 242.67
Solvent Chloroform-d; Reference=TMS Spectrometer= Varian CFT-20
Synonyms THEOPHYLLINE, 7-/2-CHLOROETHYL/-,