CAS Registry Number®
4921-49-7
CAS Name
8-Chlorocaffeine
Molecular Formula
C8H9ClN4O2
Molecular Mass
228.64
Compound Properties
-
Melting Point (1)
173-174 °C
Source(s)
- (1) Donat, Joachim; Chemische Berichte, (1959), 92, 1500-3, CAplus
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
