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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

Transmission Infrared (IR) Spectrum

Transmission Infrared (IR) Spectrum

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SpectraBase Spectrum ID DOy6bl0oIkT
Name 7-(2-Chloroethyl)theophylline
Catalog Number 127450
CAS Registry Number 5878-61-5
Classification 5-membered fused aromatic heterocycles
Copyright Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 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
Purity n/a
Solvent Nujol
Source of Spectrum Sigma-Aldrich Co. LLC.
Synonyms 1H-Purine-2,6-dione, 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl- Benaphyllin
Technique Mull
Wiley ID SIAL_FTIR_1_801