Caffeine Hydrobromide
[CAS# 5743-18-0]

Identification

• Name: Caffeine Hydrobromide
• Synonyms: 1,3,7-Trimethylpurin-7-Ium-2,6-Quinone Bromide; 1H-Purine-2,6-Dione, 3,7-Dihydro-1,3,7-Trimethyl-, Monohydrobromide (9Ci); 3,7-Dihydro-1,3,7-Trimethyl-1H-Purine-2,6-Dione, Monohydrobromide
• Molecular Formula: C₈H₁₁BrN₄O₂
• Molecular Weight: 275.10
• CAS Registry Number: 5743-18-0
• EINECS: 227-258-9
• SMILES: C[NH+]2C1=C(N(C(N(C1=O)C)=O)C)N=C2.[Br-]
• InChI: 1S/C8H10N4O2.BrH/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H
• InChIKey: XXSSHQCOBPQFOL-UHFFFAOYSA-N

Properties

• Boiling point: 435.8°C at 760 mmHg (Cal.)
• Flash point: 217.4°C (Cal.)