8-Chlorocaffeine

CAS Registry Number®

4921-49-7

CAS Name

8-Chlorocaffeine

Molecular Formula

C8H9ClN4O2

Molecular Mass

228.64

Cite this Page

8-Chlorocaffeine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=4921-49-7 (retrieved 2024-10-11) (CAS RN: 4921-49-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    173-174 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C8H9ClN4O2/c1-11-4-5(10-7(11)9)12(2)8(15)13(3)6(4)14/h1-3H3

InChIKey

InChIKey=HGKPGBJNNATDRR-UHFFFAOYSA-N

SMILES

CN1C2=C(C(=O)N(C)C1=O)N(C)C(Cl)=N2

Canonical SMILES

O=C1C2=C(N=C(Cl)N2C)N(C(=O)N1C)C

Other Names for this Substance

  • 1H-Purine-2,6-dione, 8-chloro-3,7-dihydro-1,3,7-trimethyl-
  • Caffeine, 8-chloro-
  • 8-Chloro-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
  • 8-Chlorocaffeine
  • NSC 6277

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