CAS 5892-18-2 | ≥ 97 % HPLC
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Physical Parameters
| Parameters | Value |
|---|---|
| Melting Point (MP) | ~178–180 °C (decomposes) |
| Boiling Point (BP) | - |
| Density | - |
| Specific Gravity | - |
| Solubility (Water) | Highly soluble |
| Solubility (Ethanol) | Soluble |
| Refractive Index | - |
| Vapor Pressure | - |
| Viscosity | - |
| Phase (Room Temp.) | Solid |
| Thermal Conductivity | - |
| Heat Capacity | - |
Chemical Parameters
| Parameters | Value |
|---|---|
| pH (in solution) | ~5.5 – 6.5 |
| Chemical Stability | Stable under ordinary conditions; protect from moisture |
| Flash Point | - |
| Autoignition Temperature | - |
| Oxidation State | C: 0, +4; N: –3; O: –2; Cl: –1 |
| Electronegativity | - |
| Ionization Energy | - |
| Chemical Reactivity | Reacts with strong bases, decomposes at high temperatures |
| Functional Groups | Purine alkaloid (xanthine derivative), hydrochloride salt |
| Spectroscopic Data (IR, NMR, UV-Vis) | |
| UV-Vis | λmax ~273 nm (caffeine chromophore) |
| IR (KBr) | Strong C=O stretches ~1700 & 1655 cm⁻¹; C–N, C–C stretches 1550–1200 cm⁻¹ |
| ¹H-NMR (D₂O, 400 MHz) | δ 3.27 (s, 3H, N1-CH₃), 3.50 (s, 3H, N3-CH₃), 4.05 (s, 3H, N7-CH₃), 7.88 (s, 1H, H-8) |
| ¹³C-NMR (D₂O, 100 MHz) | δ 27.8 (N1-CH₃), 29.7 (N3-CH₃), 33.9 (N7-CH₃), 107.8 (C-5), 141.6 (C-8), 149.4 (C-4), 151.2 (C-2), 155.2 (C-6) |
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