| Revision as of 12:55, 10 January 2012 editBeetstra (talk | contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 466096932 of page Thenoyltrifluoroacetone for the Chem/Drugbox validation project (updated: '').← Previous edit |
Revision as of 12:55, 10 January 2012 edit undoBeetstra (talk | contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 470072924 of page Theogallin for the Chem/Drugbox validation project (updated: 'StdInChI', 'CASNo').Next edit → |
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{{ambox | text = This page contains a copy of the infobox ({{tl|chembox}}) taken from revid of page ] with values updated to verified values.}} |
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{{ambox | text = This page contains a copy of the infobox ({{tl|chembox}}) taken from revid of page ] with values updated to verified values.}} |
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{{chembox |
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{{chembox |
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| verifiedrevid = 400360350 |
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| Watchedfields = changed |
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| Name = Theogallin |
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| verifiedrevid = 444224615 |
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| ImageFile = Theogallin.PNG |
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| Name = Thenoyltrifluoroacetone<ref></ref> |
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| ImageSize = 200px |
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| ImageFile = Thenoyltrifluoroacetone-2D-skeletal.png |
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| ImageName = Chemical structure of theogallin |
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| ImageSize = |
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| ImageAlt = Chemical structure of theogallin |
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| ImageFile1 = Thenoyltrifluoroacetone-3D-balls.png |
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| IUPACName = (1''S'',3''R'',4''R'',5''R'')-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid |
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| ImageSize1 = |
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| OtherNames = 3-''O''-]]<!-- <br> --> |
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| IUPACName = 4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedione |
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|Section1= {{Chembox Identifiers |
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| SystematicName = |
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| CASNo = <!-- blanked - oldvalue: 17365-11-6 --> |
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| OtherNames = 2-thenoyltrifluoroacetone |
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| CASNo_Ref = |
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| Section1 = {{Chembox Identifiers |
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| Abbreviations = |
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| CASOther = |
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| PubChem = 442988 |
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| ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}} |
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| ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}} |
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| ChemSpiderID = 5399 |
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| ChemSpiderID = 391291 |
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| InChI = 1/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2 |
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| ChEBI = 9522 |
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| InChIKey = TXBBUSUXYMIVOS-UHFFFAOYAR |
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| SMILES = O=C(O)2(O)C(O)(O)(OC(=O)c1cc(O)c(O)c(O)c1)C2 |
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| StdInChI_Ref = {{stdinchicite|correct|chemspider}} |
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| StdInChI_Ref = {{stdinchicite|correct|chemspider}} |
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| StdInChI = 1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2 |
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| StdInChI = 1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1 |
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| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}} |
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| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}} |
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| StdInChIKey = TXBBUSUXYMIVOS-UHFFFAOYSA-N |
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| StdInChIKey = LDPLFHGGZNSKDS-FTBFGRRBSA-N |
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| MeSHName = |
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| CASNo_Ref = {{cascite|correct|CAS}} |
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}} |
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| CASNo = 326-91-0 |
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|Section2= {{Chembox Properties |
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| EINECS = |
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| Formula = C<sub>14</sub>H<sub>16</sub>O<sub>10</sub> |
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| EINECSCASNO = |
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| MolarMass = 344.27 g/mol |
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| PubChem = 5601 |
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| ExactMass = 344.074347 u |
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| DrugBank_Ref = {{drugbankcite|correct|drugbank}} |
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| DrugBank = DB04795 |
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| Appearance = |
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| SMILES = O=C(c1sccc1)CC(=O)C(F)(F)F |
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| InChI = |
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| RTECS = |
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| MeSHName = |
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| ChEBI_Ref = {{ebicite|correct|EBI}} |
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| KEGG_Ref = {{keggcite|correct|kegg}} |
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| ATC_Supplemental =}} |
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| Section2 = {{Chembox Properties |
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| Formula = C<sub>8</sub>H<sub>5</sub>F<sub>3</sub>O<sub>2</sub>S |
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| MolarMass = 222.18 g mol<sup>−1</sup> |
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| Appearance = fine, slightly yellow crystals |
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| Density = |
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| Density = |
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| MeltingPt = 40–44 °C |
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| MeltingPt = <!-- °C --> |
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| BoilingPt = <!-- °C --> |
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| Melting_notes = |
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| BoilingPt = 96–98 °C |
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| Boiling_notes = 8 mmHg |
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| Solubility = |
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}} |
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| SolubleOther = |
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| Solvent = |
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| LogP = |
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| HenryConstant = |
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| pKa = |
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| pKb = }} |
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| Section3 = {{Chembox Structure |
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| CrystalStruct = |
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| Coordination = |
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| MolShape = }} |
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| Section4 = {{Chembox Thermochemistry |
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| DeltaHf = |
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| HeatCapacity = }} |
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| Section5 = {{Chembox Pharmacology |
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| PregCat_US = }} |
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| Section6 = {{Chembox Explosive |
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| ShockSens = |
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| REFactor = }} |
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| Section7 = {{Chembox Hazards |
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| ExternalMSDS = |
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| EUClass = |
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| EUIndex = |
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| MainHazards = Xi |
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| NFPA-H = |
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| NFPA-R = |
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| NFPA-O = |
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| RPhrases = {{R36/37/38}} |
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| SPhrases = {{S26}} {{S27}} {{S28}} {{S29}} {{S30}} {{S33}} {{S35}} {{S36}} |
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| RSPhrases = |
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| FlashPt = 112 °C (closed cup) |
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| Autoignition = |
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| ExploLimits = |
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| LD50 = |
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| PEL = }} |
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| Section8 = {{Chembox Related |
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| OtherAnions = |
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| OtherCations = |
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| Function = |
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| OtherCpds = }} |
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Infobox references