8-Chlorocaffeine
CAS Registry Number®
4921-49-7
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CAS Name
8-ChlorocaffeineMolecular Formula
C8H9ClN4O2Molecular Mass
228.64Cite 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 ) (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
