Description Catalogue Number 102584 Synonyms 7-Methyltheobromine, 1,3,7-Trimethylxanthine, 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione Product Information CAS number 58-08-2 EC index number 613-086-00-5 EC number 200-362-1 Grade Ph Eur,BP,USP Hill Formula C₈H₁₀N₄O₂ Molar Mass 194.19 g/mol HS Code 2939 30 00 Structure formula Image Physicochemical Information Density 1.23 g/cm3 (18 °C) Ignition temperature >600 °C Melting Point 235 - 239 °C pH value 5.5 - 6.5 (10 g/l, H₂O, 20 °C) Vapor pressure 20 hPa (80 °C) Bulk density 220 kg/m3 Solubility 20 g/l Toxicological Information LD 50 oral LD50 Rat 367.7 mg/kg Safety Information according to GHS Hazard Pictogram(s) Hazard Statement(s) H302: Harmful if swallowed. Signal Word Warning Storage class 10 - 13 Other liquids and solids WGK WGK 1 slightly water endangering Disposal 3 Relatively unreactive organic reagents should be collected in container A. If halogenated, they should be collected in container B. For solid residues use container C. Safety Information Hazard Symbols Harmful Categories of danger harmful R Phrase R 22 Harmful if swallowed. Storage and Shipping Information Storage Store at +15°C to +25°C. Transport Information Declaration (railroad and road) ADR, RID Kein Gefahrgut Declaration (transport by air) IATA-DGR No Dangerous Good Declaration (transport by sea) IMDG-Code No Dangerous Good Specifications Assay (perchloric acid titration, calculated on dried substance) 98.5 - 101.0 % Assay (HPLC) 98.5 - 101.0 % Identity passes test Appearance of solution (1 %; water) passes test Acidic substances passes test Sulphate (SO₄) ≤ 0.0500 % Fe (Iron) ≤ 130 ppm Heavy metals (as Pb) ≤ 0.001 % Chloroform (HS-GC) ≤ 60 ppm Related substances (HPLC, EP) (Highest single impurity) ≤ 0.10 % Related substances (HPLC, EP) (Sum of all impurities) ≤ 0.1 % Chromatographic purity (USP) (Highest single impurity) ≤ 0.10 % Chromatographic purity (USP) (Sum of all impurities) ≤ 0.1 % Theophylline (HPLC) ≤ 0.10 % Other residual solvents (Ph.Eur./USP/ICH) excluded by production process Sulfated ash ≤ 0.1 % Loss on Drying (105°C) ≤ 0.5 % Elemental impurity specifications have been set considering ICH Q3D (Guideline for Elemental Impurities). Class 1-3 elements are not likely to be present above the ICH Q3D option 1 limit, unless specified and indicated (*). Corresponds to Ph Eur, BP, USP