{"id":49064,"date":"2024-05-22T17:41:06","date_gmt":"2024-05-22T09:41:06","guid":{"rendered":"http:\/\/www.newtopchem.com\/archives\/49064"},"modified":"2024-05-22T17:41:06","modified_gmt":"2024-05-22T09:41:06","slug":"34-dimethoxyphenylacetonitrile","status":"publish","type":"post","link":"http:\/\/www.newtopchem.com\/archives\/49064","title":{"rendered":"3,4-Dimethoxyphenylacetonitrile","gt_translate_keys":[{"key":"rendered","format":"text"}]},"content":{"rendered":"<p><img decoding=\"async\" loading=\"lazy\" class=\"alignnone size-full wp-image-49063\" src=\"http:\/\/www.newtopchem.com\/wp-content\/uploads\/2024\/05\/ccf9961b163e4599b7d248472c8ba01d.gif\" width=\"245\" height=\"227\" alt=\"3,4-dimethoxyphenylacetonitrile structural formula\" \/><\/p>\n<p>Structural formula<\/p>\n<table class=\"summary-table table table-striped table-bordered\">\n<col width=\"90\" \/>\n<tbody>\n<tr>\n<th scope=\"row\">Business number<\/th>\n<td>025Y<\/td>\n<\/tr>\n<tr>\n<th scope=\"row\">Molecular formula<\/th>\n<td>C10H11NO2<\/td>\n<\/tr>\n<tr>\n<th scope=\"row\">Molecular weight<\/th>\n<td>177.20<\/td>\n<\/tr>\n<tr>\n<th scope=\"row\">label<\/th>\n<td>\n<p>                         (3,4-Dimethoxyphenyl)acetonitrile,<\/p>\n<p>                         Veratrum nitrile,<\/p>\n<p>                         3,4-Dimethoxybenzonitrile,<\/p>\n<p>                         3,4-Dimethoxy-benzeneacetonitril,<\/p>\n<p>                         3,4-Dimethoxybenzyl cyanide<\/p>\n<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<ul class=\"nav nav-tabs\">\n<li class=\"active\"><a href=\"#bh\">Numbering system<\/a><\/li>\n<li><a href=\"#wx\">Physical property data<\/a><\/li>\n<li><a href=\"#dl\">Toxicological data<\/a><\/li>\n<li><a href=\"#st\">Ecological data<\/a><\/li>\n<li><a href=\"#fz\">Molecular structure data<\/a><\/li>\n<li><a href=\"#js\">Computing chemical data<\/a><\/li>\n<li class=\"dropdown pull-right\">\n                     <a href=\"\" class=\"dropdown-toggle\">More <span class=\"caret\"><\/span><\/a><\/p>\n<ul class=\"dropdown-menu\" role=\"menu\">\n<li><a href=\"#xz\">Properties and Stability<\/a><\/li>\n<li><a href=\"#zc\">Storage method<\/a><\/li>\n<li><a href=\"#hc\">Synthesis method<\/a><\/li>\n<li><a href=\"#yt\">Purpose<\/a><\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<h2 id=\"bh\">Numbering system<\/h2>\n<p><b>CAS number:<\/b>93-17-4<\/p>\n<p><b>MDL number:<\/b>MFCD00001911<\/p>\n<p><b>EINECS number:<\/b>202-225-1<\/p>\n<p><b>RTECS number:<\/b>AL9325000<\/p>\n<p><b>BRN number:<\/b>1956100<\/p>\n<p><b>PubChem number:<\/b>24847718<\/p>\n<h2 id=\"wx\">Physical property data<\/h2>\n<p>\n     <P class=\"MsoNormal\" align=\"left\"><SPAN><SPAN>1.<SPAN> <\/SPAN>  <\/SPAN><\/SPAN><SPAN>Character:<\/SPAN><SPAN>Solid crystal<\/SPAN><SPAN><\/SPAN><\/P><br \/>\n <P class=\"MsoNormal\" align=\"left\"><SPAN><SPAN>2.<SPAN> <\/SPAN>  <\/SPAN><\/SPAN><SPAN>Density (<\/SPAN><SPAN>g\/mL,25\/4<\/SPAN><SPAN>\u2103<\/SPAN><SPAN>):<\/SPAN><SPAN>1.053<\/SPAN><SPAN><\/SPAN><\/P><br \/>\n <P class=\"MsoNormal\" align=\"left\"><SPAN><SPAN>3.<SPAN> <\/SPAN>  <\/SPAN><\/SPAN><SPAN>Relative vapor density (<\/SPAN><SPAN>g\/mL,<\/SPAN><SPAN>AIR<\/SPAN><SPAN>=1<\/SPAN><SPAN>): Undetermined<\/SPAN><SPAN><\/SPAN><\/P><br \/>\n <P class=\"MsoNormal\" align=\"left\"><SPAN><SPAN>4.<SPAN> <\/SPAN>  <\/SPAN><\/SPAN><SPAN>Melting point (<\/SPAN><SPAN>\u00baC<\/SPAN><SPAN>): <\/SPAN><SPAN>64-66 <\/SPAN><SPAN><\/SPAN><\/P><br \/>\n <P class=\"MsoNormal\" align=\"left\"><SPAN><SPAN>5.<SPAN> <\/SPAN>  <\/SPAN><\/SPAN><SPAN>Boiling point (<\/SPAN><SPAN>\u00baC,<\/SPAN><SPAN>Normal pressure): Undetermined<\/SPAN><SPAN><\/SPAN><\/P><br \/>\n <P class=\"MsoNormal\" align=\"left\"><SPAN><SPAN>6.<SPAN> <\/SPAN>  <\/SPAN><\/SPAN><SPAN>Boiling point (<\/SPAN><SPAN>\u00baC,1.33kPa<\/SPAN><SPAN>):<\/SPAN><SPAN>171-178<\/SPAN><SPAN><\/SPAN><\/P><br \/>\n <P class=\"MsoNormal\" align=\"left\"><SPAN><SPAN>7.<SPAN> <\/SPAN><\/SPAN><\/SPAN><SPAN>Refractive index: <\/SPAN><SPAN> <\/SPAN><SPAN>Undetermined<\/SPAN><SPAN><\/SPAN><\/P><br \/>\n <P class=\"MsoNormal\" align=\"left\"><SPAN><SPAN>8.<SPAN> <\/SPAN>  <\/SPAN><\/SPAN><SPAN>Flashpoint (<\/SPAN><SPAN>\u00baC<\/SPAN><SPAN>):<\/SPAN><SPAN> <SPAN> <\/SPAN><\/SPAN><SPAN>250<\/SPAN><SPAN><\/SPAN><\/P><br \/>\n <P class=\"MsoNormal\" align=\"left\"><SPAN><SPAN>9.<SPAN> <\/SPAN>  <\/SPAN><\/SPAN><SPAN>Specific optical rotation (<\/SPAN><SPAN>\u00ba<\/SPAN><SPAN>): Undetermined<\/SPAN><SPAN><\/SPAN><\/P><br \/>\n <P class=\"MsoNormal\" align=\"left\"><SPAN><SPAN>10.<SPAN> <\/SPAN>  <\/SPAN><\/SPAN><SPAN>Autoignition point or ignition temperature (<\/SPAN><SPAN>\u00baC<\/SPAN><SPAN>): Undetermined<\/SPAN><SPAN><\/SPAN><\/P><br \/>\n <P class=\"MsoNormal\" align=\"left\"><SPAN><SPAN>11.<SPAN> <\/SPAN>  <\/SPAN><\/SPAN><SPAN>Vapor pressure (<\/SPAN><SPAN>kPa,25\u00baC<\/SPAN><SPAN>): Undetermined<\/SPAN><SPAN><\/SPAN><\/P><br \/>\n <P class=\"MsoNormal\" align=\"left\"><SPAN><SPAN>12.<SPAN> <\/SPAN><\/SPAN><\/SPAN><SPAN>Saturation vapor pressure (<\/SPAN><SPAN>kPa,60\u00baC<\/SPAN><SPAN>): Undetermined<\/SPAN><SPAN><\/SPAN><\/P><br \/>\n <P class=\"MsoNormal\" align=\"left\"><SPAN><SPAN>13.<SPAN> <\/SPAN>  <\/SPAN><\/SPAN><SPAN>Heat of combustion (<\/SPAN><SPAN>KJ\/mol<\/SPAN><SPAN>): Undetermined<\/SPAN><SPAN><\/SPAN><\/P><br \/>\n <P class=\"MsoNormal\" align=\"left\"><SPAN><SPAN>14.<SPAN> <\/SPAN>  <\/SPAN><\/SPAN><SPAN>Critical temperature (<\/SPAN><SPAN>\u00baC<\/SPAN><SPAN>): Undetermined<\/SPAN><SPAN><\/SPAN><\/P><br \/>\n <P class=\"MsoNormal\" align=\"left\"><SPAN><SPAN>15.<SPAN> <\/SPAN>  <\/SPAN><\/SPAN><SPAN>Critical pressure (<\/SPAN><SPAN>KPa<\/SPAN><SPAN>): Undetermined<\/SPAN><SPAN><\/SPAN><\/P><br \/>\n <P class=\"MsoNormal\" align=\"left\"><SPAN><SPAN>16.<SPAN> <\/SPAN>  <\/SPAN><\/SPAN><SPAN>Oil and water (octanol<\/SPAN><SPAN>\/<\/SPAN><SPAN>Log value of water) partition coefficient: undetermined<\/SPAN><SPAN><\/SPAN><\/P><br \/>\n <P class=\"MsoNormal\" align=\"left\"><SPAN><SPAN>17.<SPAN> <\/SPAN>  <\/SPAN><\/SPAN><SPAN>Explosion limit (<\/SPAN><SPAN>%,V\/V<\/SPAN><SPAN>): Undetermined<\/SPAN><SPAN><\/SPAN><\/P><br \/>\n <P class=\"MsoNormal\" align=\"left\"><SPAN><SPAN>18.<SPAN> <\/SPAN>  <\/SPAN><\/SPAN><SPAN>Lower explosion limit (<\/SPAN><SPAN>%,V\/V<\/SPAN><SPAN>): Undetermined<\/SPAN><SPAN><\/SPAN><\/P><br \/>\n <P class=\"MsoNormal\" align=\"left\"><SPAN><SPAN>19.<SPAN> <\/SPAN>  <\/SPAN><\/SPAN><SPAN>Solubility: <\/SPAN><SPAN> <\/SPAN><SPAN>Undetermined<\/SPAN><SPAN><\/SPAN><\/P>\n     <\/p>\n<h2 id=\"dl\">Toxicological data<\/h2>\n<p>\n     None\n     <\/p>\n<h2 id=\"st\">Ecological data<\/h2>\n<p>\n     None\n     <\/p>\n<h2 id=\"fz\">Molecular structure data<\/h2>\n<p>\n     <P class=\"MsoNormal\" align=\"left\"><SPAN><SPAN>1. <SPAN> <\/SPAN><\/SPAN><\/SPAN><SPAN>Molar refractive index: <\/SPAN>  <SPAN>49.07<\/SPAN><\/P><br \/>\n <P class=\"MsoNormal\" align=\"left\"><SPAN><SPAN>2. <SPAN> <\/SPAN><\/SPAN><\/SPAN><SPAN>Molar Volume (<\/SPAN><SPAN>m<SUP>3<\/SUP>\/mol<\/SPAN><SPAN>\uff09\uff1a<\/SPAN><SPAN>163.6<\/SPAN><\/P><br \/>\n <P class=\"MsoNormal\" align=\"left\"><SPAN><SPAN>3.<SPAN> <\/SPAN><\/SPAN><\/SPAN><SPAN>Isotonic specific volume (<\/SPAN><SPAN>  90.2K<\/SPAN><SPAN>):<\/SPAN><SPAN>405.5<\/SPAN><\/P><br \/>\n <P class=\"MsoNormal\" align=\"left\"><SPAN><SPAN>4. <SPAN> <\/SPAN><\/SPAN><\/SPAN><SPAN>Surface Tension (<\/SPAN><SPAN>dyne\/cm<\/SPAN><SPAN>):<\/SPAN><SPAN>37.7<\/SPAN><\/P><br \/>\n <P class=\"MsoNormal\" align=\"left\"><SPAN><SPAN>5. <SPAN> <\/SPAN><\/SPAN><\/SPAN><SPAN>Polarizability<\/SPAN><SPAN>\uff08<\/SPAN><SPAN>10<SUP>-24<\/SUP>cm<SUP>3<\/SUP><\/SPAN><SPAN>):<\/SPAN><SPAN>19.45<\/SPAN><\/P>\n     <\/p>\n<h2 id=\"js\">Compute chemical data<\/h2>\n<p><p>1. Reference value for hydrophobic parameter calculation (XlogP): None<\/P><\/p>\n<p>2. Number of hydrogen bond donors: 0<\/p>\n<p>3. Number of hydrogen bond acceptors: 3<\/p>\n<p>4. Number of rotatable chemical bonds: 3<\/p>\n<p>5. Number of tautomers: none<\/p>\n<p>6. Topological molecule polar surface area 42.2<\/p>\n<p>7. Number of heavy atoms: 13<\/p>\n<p>8. Surface charge: 0<\/p>\n<p>9. Complexity: 196<\/p>\n<p>10. Number of isotope atoms: 0<\/p>\n<p>11. Determine the number of atomic stereocenters: 0<\/p>\n<p>12. Uncertain number of atomic stereocenters: 0<\/p>\n<p>13. Determine the number of chemical bond stereocenters: 0  <\/p>\n<p>14. Number of uncertain chemical bond stereocenters: 0<\/p>\n<p>15. Number of covalent bond units: 1<\/p>\n<\/p>\n<h2 id=\"xz\">Properties and stability<\/h2>\n<p>\n     None\n     <\/p>\n<h2 id=\"zc\">Storage method<\/h2>\n<p>\n     <P class=\"MsoNormal\"><SPAN><SPAN>  <\/SPAN><\/SPAN><SPAN>This product should be kept sealed and dry.  <\/SPAN><SPAN><\/SPAN><\/P>\n     <\/p>\n<h2 id=\"hc\">Synthesis method<\/h2>\n<p>\n     <SPAN>From o-dimethoxybenzene (<SPAN>[91-16-7]<\/SPAN>), via methyl chloride  Derived from base and cyanide.  <SPAN><\/SPAN><\/SPAN>\n     <\/p>\n<h2 id=\"yt\">Purpose<\/h2>\n<p>\n     <SPAN>Used as an intermediate in organic synthesis.  <\/SPAN>\n     <\/p>\n<p>     extended-reading:<a href=\"https:\/\/www.bdmaee.net\/wp-content\/uploads\/2022\/08\/Low-odor-reaction-type-9727-catalyst-9727-reaction-type-catalyst-9727.pdf\">https:\/\/www.bdmaee.net\/wp-content\/uploads\/2022\/08\/Low-odor-reaction-type-9727-catalyst-9727-reaction-type-catalyst-9727.pdf<\/a><\/br>extended-reading:<a href=\"https:\/\/www.bdmaee.net\/wp-content\/uploads\/2022\/07\/37.jpg\">https:\/\/www.bdmaee.net\/wp-content\/uploads\/2022\/07\/37.jpg<\/a><\/br>extended-reading:<a href=\"https:\/\/www.newtopchem.com\/archives\/author\/newtopchem\">https:\/\/www.newtopchem.com\/archives\/author\/newtopchem<\/a><\/br>extended-reading:<a href=\"https:\/\/www.newtopchem.com\/archives\/category\/products\/page\/165\">https:\/\/www.newtopchem.com\/archives\/category\/products\/page\/165<\/a><\/br>extended-reading:<a href=\"https:\/\/www.newtopchem.com\/archives\/40028\">https:\/\/www.newtopchem.com\/archives\/40028<\/a><\/br>extended-reading:<a href=\"https:\/\/www.bdmaee.net\/wp-content\/uploads\/2022\/08\/Trisdimethylaminopropylamine--9-PC-CAT-NP109.pdf\">https:\/\/www.bdmaee.net\/wp-content\/uploads\/2022\/08\/Trisdimethylaminopropylamine&#8211;9-PC-CAT-NP109.pdf<\/a><\/br>extended-reading:<a href=\"https:\/\/www.bdmaee.net\/dabco-tmeda-catalyst-cas-110-18-9-evonik-germany\/\">https:\/\/www.bdmaee.net\/dabco-tmeda-catalyst-cas-110-18-9-evonik-germany\/<\/a><\/br>extended-reading:<a href=\"https:\/\/www.cyclohexylamine.net\/category\/product\/page\/25\/\">https:\/\/www.cyclohexylamine.net\/category\/product\/page\/25\/<\/a><\/br>extended-reading:<a href=\"https:\/\/www.newtopchem.com\/archives\/category\/products\/rigid-foams-catalyst\">https:\/\/www.newtopchem.com\/archives\/category\/products\/rigid-foams-catalyst<\/a><\/br>extended-reading:<a href=\"https:\/\/www.bdmaee.net\/wp-content\/uploads\/2022\/08\/N-N-Dimethylethanolamine-CAS108-01-0-2-Dimethylamineethanol.pdf\">https:\/\/www.bdmaee.net\/wp-content\/uploads\/2022\/08\/N-N-Dimethylethanolamine-CAS108-01-0-2-Dimethylamineethanol.pdf<\/a><\/p>\n","protected":false,"gt_translate_keys":[{"key":"rendered","format":"html"}]},"excerpt":{"rendered":"<p>Structural formula Business number 025Y Molecular formu&#8230;<\/p>\n","protected":false,"gt_translate_keys":[{"key":"rendered","format":"html"}]},"author":1,"featured_media":49063,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":[],"categories":[6],"tags":[534,15386],"gt_translate_keys":[{"key":"link","format":"url"}],"_links":{"self":[{"href":"http:\/\/www.newtopchem.com\/wp-json\/wp\/v2\/posts\/49064"}],"collection":[{"href":"http:\/\/www.newtopchem.com\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"http:\/\/www.newtopchem.com\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"http:\/\/www.newtopchem.com\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"http:\/\/www.newtopchem.com\/wp-json\/wp\/v2\/comments?post=49064"}],"version-history":[{"count":0,"href":"http:\/\/www.newtopchem.com\/wp-json\/wp\/v2\/posts\/49064\/revisions"}],"wp:featuredmedia":[{"embeddable":true,"href":"http:\/\/www.newtopchem.com\/wp-json\/wp\/v2\/media\/49063"}],"wp:attachment":[{"href":"http:\/\/www.newtopchem.com\/wp-json\/wp\/v2\/media?parent=49064"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"http:\/\/www.newtopchem.com\/wp-json\/wp\/v2\/categories?post=49064"},{"taxonomy":"post_tag","embeddable":true,"href":"http:\/\/www.newtopchem.com\/wp-json\/wp\/v2\/tags?post=49064"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}