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Revision as of 15:40, 16 February 2012 editBeetstra (talk \| contribs)Edit filter managers, Administrators172,084 edits Saving copy of the {{chembox}} taken from revid 459483811 of page 2,4,6-Trinitrobenzenesulfonic_acid for the Chem/Drugbox validation project (updated: 'CASNo').← Previous edit		Revision as of 15:40, 16 February 2012 edit undoBeetstra (talk \| contribs)Edit filter managers, Administrators172,084 edits Saving copy of the {{chembox}} taken from revid 464789476 of page 2,4,5-Trichlorophenoxyacetic_acid for the Chem/Drugbox validation project (updated: '').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.}}		{{ambox \| text = This page contains a copy of the infobox ({{tl\|chembox}}) taken from revid of page ] with values updated to verified values.}}
	{{chembox		{{chembox
	\| verifiedrevid = ~~455140508~~		\| verifiedrevid = 443262205
	\| Name = 2,4,6-~~Trinitrobenzene Sulfonic~~ ~~Acid~~		\| Name = 2,4,5-Trichlorophenoxyacetic acid
	\| ImageFile = ~~trinitrobenzenesulfonic acid~~.~~png~~		\| ImageFile = 2,4,5-T.svg
	\| ImageSize = ~~180px~~		\| ImageSize = 200px
			\| ImageName = 2,4,5-Trichlorophenoxyacetic acid
	\| ImageAlt =
			\| IUPACName = (2,4,5-Trichlorophenoxy)acetic acid
	\| ImageName =
			\| OtherNames = 2,4,5-Trichlorophenoxyacetic acid<br />2,4,5-T<br />Trioxone
	\| IUPACName = 2,4,6-Trinitrobenzenesulfonic acid
	\| OtherNames = Picrylsulfonic acid; Trinitrobenzene sulfonate; TNBS
	\| Section1 = {{Chembox Identifiers		\| Section1 = {{Chembox Identifiers
			\| SMILES = Clc1cc(OCC(=O)O)c(Cl)cc1Cl
	\| 3DMet =
			\| ChemSpiderID_Ref = {{chemspidercite\|correct\|chemspider}}
	\| Abbreviations =
			\| ChEBI_Ref = {{ebicite\|correct\|EBI}}
	\| ATCvet =
			\| ChEBI = 27903
	\| ATCCode_prefix =
	\| ~~ATCCode_suffix~~ =		\| ChemSpiderID = 1435
			\| UNII_Ref = {{fdacite\|correct\|FDA}}
	\| ATC_Supplemental =
			\| UNII = 9Q963S4YMX
	\| Beilstein =
			\| KEGG_Ref = {{keggcite\|correct\|kegg}}
	\| InChI = 1/C6H3N3O9S/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h1-2H,(H,16,17,18)
			\| KEGG = C07100
	\| InChIKey = NHJVRSWLHSJWIN-UHFFFAOYAG
			\| InChI = 1/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)
			\| InChIKey = SMYMJHWAQXWPDB-UHFFFAOYAR
			\| ChEMBL_Ref = {{ebicite\|correct\|EBI}}
			\| ChEMBL = 194458
	\| StdInChI_Ref = {{stdinchicite\|correct\|chemspider}}		\| StdInChI_Ref = {{stdinchicite\|correct\|chemspider}}
	\| StdInChI = 1S/~~C6H3N3O9S~~/~~c10~~-~~7(11)3~~-1-4(~~8(12~~)~~13)6~~(19(~~16,17~~)18)~~5(2~~-3)9(14)15/h1-2H,(H,16,~~17,18~~)		\| StdInChI = 1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)
	\| StdInChIKey_Ref = {{stdinchicite\|correct\|chemspider}}		\| StdInChIKey_Ref = {{stdinchicite\|correct\|chemspider}}
	\| StdInChIKey = ~~NHJVRSWLHSJWIN~~-UHFFFAOYSA-N		\| StdInChIKey = SMYMJHWAQXWPDB-UHFFFAOYSA-N
	\| CASNo = <!-- ~~blanked - oldvalue: 2508-19-2 -->~~		\| CASNo = 93-76-5
	\| CASNo_Ref = {{cascite\|correct\|??}}=		\| CASNo_Ref = {{cascite\|correct\|CAS}}
	\| ~~CASNos~~ =		\| RTECS = AJ8400000
			}}
	\| CASOther =
	\| ChEBI_Ref = {{ebicite\|correct\|EBI}}
	\| ChEBI = 53063
	\| ChemSpiderID_Ref = {{chemspidercite\|correct\|chemspider}}
	\| ChemSpiderID = 10577
	\| DrugBank_Ref = {{drugbankcite\|correct\|drugbank}}
	\| DrugBank =
	\| EC-number =
	\| EINECS =
	\| EINECSCASNO =
	\| Gmelin =
	\| InChI =
	\| KEGG_Ref = {{keggcite\|correct\|kegg}}
	\| KEGG =
	\| MeSHName =
	\| PubChem =
	\| RTECS =
	\| SMILES = O=S(=O)(O)c1c(cc(cc1()=O)()=O)()=O
	\| UNNumber =0386
	}}
	\| Section2 = {{Chembox Properties		\| Section2 = {{Chembox Properties
			\| C=8\|H=5\|Cl=3\|O=3
	\| AtmosphericOHRateConstant =
	\| ~~Appearance~~ =		\| MolarMass = 255.48 g/mol
			\| Appearance = Off-white to yellow crystalline solid
	\| BoilingPt =
			\| Density = 1.80 g/cm³, 20 °C
	\| Boiling_notes =
			\| Solubility = 238 mg/kg (30 °C)
	\| Density = 0.955 g/cm<sup>3</sup>
			\| MeltingPt = 154-158 °C
	\| C=6\|H=3\|N=3\|O=9\|S=1
			\| BoilingPt =
	\| HenryConstant =
	\| ~~LogP~~ =		\| pKa =
	\| ~~MolarMass~~ =		\| Viscosity =
			}}
	\| MeltingPt =
	\| Melting_notes =
	\| pKa =
	\| pKb =
	\| Solubility =
	\| SolubleOther =
	\| Solvent =
	\| VaporPressure = }}
	\| Section3 = {{Chembox Structure
	\| Coordination =
	\| CrystalStruct =
	\| MolShape = }}
	\| Section4 = {{Chembox Thermochemistry
	\| DeltaHc =
	\| DeltaHf =
	\| Entropy =
	\| HeatCapacity = }}
	\| Section5 = {{Chembox Pharmacology
	\| AdminRoutes =
	\| Bioavail =
	\| Excretion =
	\| HalfLife =
	\| Metabolism =
	\| Legal_status =
	\| Legal_US =
	\| Legal_UK =
	\| Legal_AU =
	\| Legal_CA =
	\| PregCat =
	\| PregCat_AU =
	\| PregCat_US =
	\| ProteinBound = }}
	\| Section6 = {{Chembox Explosive
	\| ExplosiveV =
	\| FrictionSens =
	\| REFactor =
	\| ShockSens = }}
	\| Section7 = {{Chembox Hazards		\| Section7 = {{Chembox Hazards
			\| ExternalMSDS =
	\| Autoignition =
	\| ~~EUClass~~ =		\| MainHazards =
	\| ~~EUIndex~~ =		\| FlashPt =
			\| RPhrases = 22-36/37/38-50/53
	\| ExploLimits =
	\| ~~ExternalMSDS~~ =		\| SPhrases = 24-60-61
			}}
	\| FlashPt =
	\| LD50 =
	\| MainHazards =
	\| NFPA-H =2
	\| NFPA-F =4
	\| NFPA-R =4
	\| NFPA-O =OX
	\| PEL =
	\| RPhrases = {{R11}} {{R36/38}}
	\| RSPhrases =
	\| SPhrases = {{S16}} {{S26}} {{S33}} {{S37/39}} }}
	\| Section8 = {{Chembox Related		\| Section8 = {{Chembox Related
			\| OtherCpds = ]<br />]
	\| Function =
			}}
	\| OtherAnions =
	\| OtherCations =
	\| OtherCpds =
	\| OtherFunctn = }}
	}}		}}

Revision as of 15:40, 16 February 2012

This page contains a copy of the infobox ({{chembox}}) taken from revid 464789476 of page 2,4,5-Trichlorophenoxyacetic_acid with values updated to verified values.

2,4,5-Trichlorophenoxyacetic acid
Names
2,4,5-Trichlorophenoxyacetic acid
IUPAC name (2,4,5-Trichlorophenoxy)acetic acid
Other names 2,4,5-Trichlorophenoxyacetic acid 2,4,5-T Trioxone
Identifiers
CAS Number	93-76-5
3D model (JSmol)	Interactive image
ChEBI	CHEBI:27903
ChEMBL	ChEMBL194458
ChemSpider	1435
KEGG	C07100
RTECS number	AJ8400000
UNII	9Q963S4YMX
InChI InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)Key: SMYMJHWAQXWPDB-UHFFFAOYSA-N InChI=1/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)Key: SMYMJHWAQXWPDB-UHFFFAOYAR
SMILES Clc1cc(OCC(=O)O)c(Cl)cc1Cl
Properties
Chemical formula	C₈H₅Cl₃O₃
Molar mass	255.48 g/mol
Appearance	Off-white to yellow crystalline solid
Density	1.80 g/cm³, 20 °C
Melting point	154-158 °C
Solubility in water	238 mg/kg (30 °C)
Related compounds
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). Y verify (what is ?) Infobox references

Tracking categories (test):

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Chemical compound