Caffeine (data page)
This page provides supplementary chemical data on caffeine.
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Names | |||
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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 | |||
3D model (Jmol) | Interactive image Interactive image | ||
ChEBI | CHEBI:27732 | ||
ChEMBL | ChEMBL113 | ||
ChemSpider | 2424 | ||
DrugBank | DB00201 | ||
EC Number | 200-362-1 | ||
407 | |||
KEGG | D00528 | ||
PubChem | 2519 | ||
RTECS number | EV6475000 | ||
UNII | 3G6A5W338E | ||
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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 | ||
EU classification (DSD) |
Harmful (Xn) | ||
R-phrases | R22 | ||
S-phrases | (S2) | ||
NFPA 704 | |||
Lethal dose or concentration (LD, LC): | |||
LD50 (median dose) |
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). | |||
verify (what is ?) | |||
Infobox references | |||
References
- ↑ Caffeine, International Occupational Safety and Health Information Centre (CIS)
- ↑ 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.
- ↑ 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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