Difference between revisions of "User:AngelHerraez/Sandbox/Caffeine"

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(adding Chembox Structure content)
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|  IUPACName = 1,3,7-trimethyl- 1''H''-purine- 2,6(3''H'',7''H'')-dione  
 
|  IUPACName = 1,3,7-trimethyl- 1''H''-purine- 2,6(3''H'',7''H'')-dione  
 
|  OtherNames = 1,3,7-trimethylxanthine, trimethylxanthine,<br />theine, methyltheobromine  
 
|  OtherNames = 1,3,7-trimethylxanthine, trimethylxanthine,<br />theine, methyltheobromine  
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| Section1 = {{Chembox Structure
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| Section1 = {{Chembox Identifiers
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| 3DStruct =
 
−
| CrystalStruct =
 
−
| Coordination =
 
−
| MolShape =
 
−
  }}
 
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| Section2 = {{Chembox Identifiers
 
 
|  SMILES = C[n]1cnc2N(C)C(=O)N(C)C(=O)c12  
 
|  SMILES = C[n]1cnc2N(C)C(=O)N(C)C(=O)c12  
 
|  CASNo = 58-08-2
 
|  CASNo = 58-08-2
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|  RTECS = EV6475000  
 
|  RTECS = EV6475000  
 
   }}
 
   }}
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| Section3 = {{Chembox Properties
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| Section2 = {{Chembox Structure
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|   Formula = C<sub>8</sub>H<sub>10</sub>N<sub>4</sub>O<sub>2</sub>
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| 3DStruct =  
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|   MolarMass = 194.19 g/mol
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| CrystalStruct =  
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|   Appearance = Odorless, white needles or powder
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| Coordination =  
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|   Density = 1.23 g/cm<sup>3</sup>, solid
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| MolShape =  
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|  Solubility = 2.17 g/100 ml (25 °C)<br />18.0 g/100 ml (80 °C)<br />67.0 g/100 ml (100 °C)
 
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|  MeltingPt = 227–228 °C (anhydrous); 234–235 °C (monohydrate)
 
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|  BoilingPt = 178 °C (''[[sublimation (chemistry)|subl.]]'')
 
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|  pKa = −0.13–1.22<ref>This is the pKa for protonated caffeine, given as a range of values included in {{cite book |title=Profiles of Drug Substances, Excipients and Related Methodology, volume 33: Critical Compilation of Pka Values for Pharmaceutical Substances |author=Harry G. Brittain, Richard J. Prankerd |publisher=Academic Press |year=2007 |isbn=012260833X}}</ref>
 
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|  Dipole = 3.64 [[Debye|D]] (calculated)
 
−
  }}
 
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| Section7 = {{Chembox Hazards
 
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|  ExternalMSDS = [http://www.sciencestuff.com/msds/C1410.html External MSDS]
 
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|  MainHazards = May be fatal if inhaled, swallowed<br />or absorbed through the skin.
 
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|  NFPA-H = 2 
 
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|  NFPA-F = 1 
 
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|  NFPA-R =
 
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|  FlashPt = N/A
 
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|  LD50 = 192 mg/kg (rat, oral)<ref name="ld50"/>
 
 
   }}
 
   }}
 
}}
 
}}

Revision as of 17:04, 24 May 2009

Caffeine
Anhydrous caffeine
Hybrid skeletal structure of the caffeine molecule
Space-filling model of the caffeine molecule
IUPAC name
Other names 1,3,7-trimethylxanthine, trimethylxanthine,
theine, methyltheobromine
Identifiers
CAS number [58-08-2]
RTECS number EV6475000
SMILES
ChemSpider ID 2424
Except where noted otherwise, data are given for
materials in their standard state
(at 25 Â°C, 100 kPa)
Infobox references

Contributors

AngelHerraez

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