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Revision as of 04:44, 17 February 2012 editBeetstra (talk | contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 471224099 of page Allyl_methyl_sulfide for the Chem/Drugbox validation project (updated: 'CASNo').← Previous edit Revision as of 04:44, 17 February 2012 edit undoBeetstra (talk | contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 451364369 of page Allyl_isothiocyanate 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
| Watchedfields = changed | Watchedfields = changed
| verifiedrevid = 446623743 | verifiedrevid = 413309467
| ImageFile = Allyl methyl sulfide.png | Name = Allyl isothiocyanate
| ImageFile = Allyl-isothiocyanate-2D-skeletal.png
| ImageFile_Ref = {{chemboximage|correct|??}}
| ImageSize = 244 | ImageSize = 120px
| ImageName = XYZ | ImageName = Allyl isothiocyanate
| ImageFile1 = Allyl-isothiocyanate-3D-vdW.png
| PIN = 3-Methylsulfanylprop-1-ene{{Citation needed|date = September 2011}}
| ImageSize1 = 120px
| OtherNames = Methyl propenyl sulfide{{Citation needed|date = September 2011}}<br />
| ImageName1 = Space-filling model of allyl isothiocyanate
3-Methylthio-1-propene{{Citation needed|date = September 2011}}<br />
| IUPACName = 3-Isothiocyanato-1-propene
| OtherNames = synthetic mustard oil
| Section1 = {{Chembox Identifiers | Section1 = {{Chembox Identifiers
| UNII_Ref = {{fdacite|correct|FDA}}
| CASNo = <!-- blanked - oldvalue: 10152-76-8 -->
| PubChem = 66282 | UNII = BN34FX42G3
| PubChem_Ref = {{pubchemcite|correct|pubchem}} | KEGG_Ref = {{keggcite|correct|kegg}}
| KEGG = D02818
⚫ | ChemSpiderID = 21159856
⚫ | InChI = 1/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
⚫ | ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}
| InChIKey = ZOJBYZNEUISWFT-UHFFFAOYAS
| EINECS = 233-422-0
⚫ | StdInChI_Ref = {{stdinchicite|correct|chemspider}}
| UNNumber = 1993
⚫ | StdInChI = 1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
| MeSHName = allyl+methyl+sulfide
⚫ | StdInChIKey_Ref = {{stdinchicite|correct|chemspider}}
| RTECS = UD1015000
⚫ | StdInChIKey = ZOJBYZNEUISWFT-UHFFFAOYSA-N
⚫ | SMILES = CSCC=C
| CASNo_Ref = {{cascite|correct|CAS}}
⚫ | StdInChI = 1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3
| CASNo = 57-06-7
⚫ | StdInChI_Ref = {{stdinchicite|correct|chemspider}}
| ChEMBL_Ref = {{ebicite|correct|EBI}}
⚫ | InChI = 1/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3
| ChEMBL = 233248
⚫ | StdInChIKey = NVLPQIPTCCLBEU-UHFFFAOYSA-N
| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}} | ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}
⚫ | ChemSpiderID = 21105854
| InChIKey = NVLPQIPTCCLBEU-UHFFFAOYAX
⚫ | SMILES = C=CCN=C=S
| PubChem = 5971
}} }}
| Section2 = {{Chembox Properties | Section2 = {{Chembox Properties
| C = 4 | C=4|H=5|N=1|S=1
⚫ | Density = 1.013–1.020 g/cm<sup>3</sup>
| H = 8
| S = 1 | MeltingPtC = −102
| BoilingPtCL = 148
| ExactMass = 88.034670946 g mol<sup>-1</sup>
| Odor = Garlic | BoilingPtCH = 154
⚫ }}
⚫ | Density = 803 mg cm<sup>-3</sup>
| BoilingPtK = 365
⚫ }}
| Section3 = {{Chembox Hazards
| GHSPictograms = {{GHS flame}}
| GHSSignalWord = '''DANGER'''
| HPhrases = {{H-phrases|225}}
| PPhrases = {{P-phrases|210}}
| EUClass = {{Hazchem F}}
| RPhrases = {{R11}}
| SPhrases = {{S16}}, {{S29}}, {{S33}}
| FlashPt = {{Convert|18.0|C|F}}
}}
}} }}

Revision as of 04:44, 17 February 2012

This page contains a copy of the infobox ({{chembox}}) taken from revid 451364369 of page Allyl_isothiocyanate with values updated to verified values.
Allyl isothiocyanate
Allyl isothiocyanate
Space-filling model of allyl isothiocyanate
Names
IUPAC name 3-Isothiocyanato-1-propene
Other names synthetic mustard oil
Identifiers
CAS Number
3D model (JSmol)
ChEMBL
ChemSpider
KEGG
PubChem CID
UNII
InChI
  • InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2Key: ZOJBYZNEUISWFT-UHFFFAOYSA-N
  • InChI=1/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2Key: ZOJBYZNEUISWFT-UHFFFAOYAS
SMILES
  • C=CCN=C=S
Properties
Chemical formula C4H5NS
Molar mass 99.15 g·mol
Density 1.013–1.020 g/cm
Melting point −102 °C (−152 °F; 171 K)
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). checkY verify (what is  ?) Infobox references
Tracking categories (test):
Chemical compound