Caffeine benzoate

Base Information

• Chemical Name: Caffeine benzoate
• CAS No.: 5743-17-9
• Molecular Formula: C15H16N4O4
• Molecular Weight: 316.316
• European Community (EC) Number: 227-257-3
• UNII: C2154V12SE
• DSSTox Substance ID: DTXSID10206016
• Wikidata: Q27275077
• Mol file: 5743-17-9.mol

Synonyms:caffeine - sodium benzoate;caffeine benzoate;caffeine, sodium benzoate drug combination

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Chemical Property of Caffeine benzoate

Chemical Property:

• Vapor Pressure: 3.72E-07mmHg at 25°C
• Refractive Index: ">
• Boiling Point: 416.8°Cat760mmHg
• Flash Point: 205.9°C
• PSA: 99.12000
• Density: g/cm³
• LogP: 0.35550
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 316.11715500
• Heavy Atom Count: 23
• Complexity: 397

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=CC=C(C=C1)C(=O)O