Chemical Properties of Caffeine, 8-chloro (CAS 4921-49-7)

InChI

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

InChI Key

HGKPGBJNNATDRR-UHFFFAOYSA-N

Formula

C8H9ClN4O2

SMILES

Cn1c(=O)c2c(nc(Cl)n2C)n(C)c1=O

Molecular Weight¹

228.64

CAS

4921-49-7

Other Names

• 8-chloro-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to Caffeine, 8-chloro.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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