Caffeine monohydrate

Base Information

• Chemical Name: Caffeine monohydrate
• CAS No.: 5743-12-4
• Molecular Formula: C8H10N4O2.H2O
• Molecular Weight: 212.21
• Hs Code.: 29393000
• European Community (EC) Number: 611-527-6
• UNII: 9T65I06326
• DSSTox Substance ID: DTXSID50206015
• Wikidata: Q27114278
• NCI Thesaurus Code: C83572
• Mol file: 5743-12-4.mol

Synonyms:Caffeine monohydrate;caffeine hydrate;5743-12-4;1,3,7-trimethylpurine-2,6-dione;hydrate;1,3,7-Trimethyl-1H-purine-2,6(3H,7H)-dione hydrate;9T65I06326;3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrate;1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrate;Caffeine (TN);Caffeine hydrate (JP17);SCHEMBL165192;CAFFEINE HYDRATE [JAN];CHEBI:31332;CAFFEINE HYDRATE [MART.];DTXSID50206015;UNII-9T65I06326;CAFFEINE MONOHYDRATE [WHO-DD];CAFFEINE MONOHYDRATE [WHO-IP];CAFFEINE MONOHYDRATE [EP MONOGRAPH];CAFFEINE MONOHYDRATE [USP MONOGRAPH];COFFEINUM MONOHYDRATE [WHO-IP LATIN];FT-0623369;D01453;EN300-26191761;Q27114278;1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione hydrate;1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-, monohydrate;1,3,7-TRIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE MONOHYDRATE;1H-PURINE-2,6-DIONE, 3,7-DIHYDRO-1,3,7-TRIMETHYL-, HYDRATE (1:1)

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Chemical Property of Caffeine monohydrate

Chemical Property:

• Vapor Pressure: 3.72E-07mmHg at 25°C
• Melting Point: 234-236.5 °C(lit.)
• Boiling Point: 416.8 °C at 760 mmHg
• Flash Point: 205.9 °C
• PSA: 61.82000
• Density: 1.23
• LogP: -1.02930
• Storage Temp.: 2-8°C
• Solubility.: Sparingly soluble in water, freely soluble in boiling water, slightly soluble in ethanol (96 per cent). It dissolves in concentrated solutions of alkali benzoates or salicylates.
• Water Solubility.: 21.46g/L(25 oC)
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 212.09094026
• Heavy Atom Count: 15
• Complexity: 293

Purity/Quality:

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22
• Safety Statements: 16-36/37-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C.O
• Uses: Stimulant (central).