Key Spec Table
| CAS # | EC Number | Hill Formula | Molar Mass | Grade Value |
|---|
| 58-08-2 | 200-362-1 | C₈H₁₀N₄O₂ | 194.19 g/mol | Ph Eur,BP,USP |
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| 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 10 |
| Structure formula Image |
| Quality Level | MQ500 |
| 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. |
| Precautionary Statement(s) | P264: Wash skin thoroughly after handling.P270: Do not eat, drink or smoke when using this product.P301 + P312: IF SWALLOWED: Call a POISON CENTER/doctor if you feel unwell.P501: Dispose of contents/ container to an approved waste disposal plant. |
| Signal Word | Warning |
| Storage class | 10 - 13 Other liquids and solids |
| WGK | WGK 1 slightly hazardous to water |
| Disposal | 3Relatively 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 |
|---|
| Categories of danger | harmful |
| Storage and Shipping Information |
|---|
| Storage | Store at +2°C to +30°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 - 101.5 % |
| Assay (HPLC, calc. on anhydrous substance) | 98.5 - 101.0 % |
| Identity (IR) | passes test |
| Identity (HPLC) | passes test |
| Identity (wet chemistry) | passes test |
| Identity (Melting point) | 234 - 239 °C |
| Appearance of solution (1 %; water) | passes test |
| Acidity | passes test |
| Sulfate (SO₄) | ≤ 500 ppm |
| Chloroform (HS-GC) | ≤ 60 ppm |
| Related substances (HPLC, EP) (Highest single impurity) | ≤ 0.10 % |
| Related substances (HPLC, EP) (Sum of all impurities) | ≤ 0.10 % |
| Chromatographic purity (USP) (Highest single impurity) | ≤ 0.1 % |
| Chromatographic purity (USP) (Sum of all impurities) | ≤ 0.1 % |
| Theophylline (HPLC) | ≤ 0.10 % |
| Other residual solvents (ICH Q3C) | excluded by the manufacturing 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 |
