Caffeine (data page)

This page provides supplementary chemical data on caffeine.

Chemical properties
Names
IUPAC names
1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione
3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
Identifiers
58-08-2 YesY
3D model (Jmol) Interactive image
Interactive image
ChEBI CHEBI:27732 YesY
ChEMBL ChEMBL113 YesY
ChemSpider 2424 YesY
DrugBank DB00201 YesY
EC Number 200-362-1
407
KEGG D00528 YesY
PubChem 2519
RTECS number EV6475000
UNII 3G6A5W338E YesY
Properties
C8H10N4O2
Molar mass 194.19 g·mol−1
Appearance Odorless, white needles or powder
Density 1.23 g/cm3, solid[1]
Melting point 227 to 228 °C (441 to 442 °F; 500 to 501 K) (anhydrous)
234 to 235 °C (453 to 455 °F; 507 to 508 K) (monohydrate)
Boiling point 178 °C (352 °F; 451 K) (sublimation)
2.17 g/100 mL (25 °C)
18.0 g/100 mL (80 °C)
67.0 g/100 mL (100 °C)
Acidity (pKa) −0.13–1.22[2]
3.64 D (calculated)
Hazards
Safety data sheet ICSC 0405
Harmful (Xn)
R-phrases R22
S-phrases (S2)
NFPA 704
Flammability code 0: Will not burn. E.g., water Health code 2: Intense or continued but not chronic exposure could cause temporary incapacitation or possible residual injury. E.g., chloroform Reactivity code 0: Normally stable, even under fire exposure conditions, and is not reactive with water. E.g., liquid nitrogen Special hazards (white): no codeNFPA 704 four-colored diamond
0
2
0
Lethal dose or concentration (LD, LC):
192 mg/kg (rat, oral)[3]
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa).
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Infobox references

References

  1. ↑ Caffeine, International Occupational Safety and Health Information Centre (CIS)
  2. ↑ This is the pKa for protonated caffeine, given as a range of values included in Harry G. Brittain, Richard J. Prankerd (2007). Profiles of Drug Substances, Excipients and Related Methodology, volume 33: Critical Compilation of pKa Values for Pharmaceutical Substances. Academic Press. ISBN 0-12-260833-X.
  3. ↑ Peters, Josef M. (1967). "Factors Affecting Caffeine Toxicity: A Review of the Literature". The Journal of Clinical Pharmacology and the Journal of New Drugs (7): 131–141.


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