<?xml version="1.0"?>
<molecule xmlns="http://www.xml-cml.org/schema/cml2/core" id="CS_2_2_2-trifluoroethanol">
 <formula concise=" C 2 H 3 O 1 F 3 "/>
 <identifier version="InChI/1">
  <basic>1/C2H3F3O/c3-2(4,5)1-6/h6H,1H2</basic>
 </identifier>
 <name convention="IUPAC">2,2,2-Trifluoroethanol</name>
 <atomArray>
  <atom id="a1" elementType="C" x3="-0.878015" y3="0.256868" z3="0.350970"/>
  <atom id="a2" elementType="C" x3="0.395732" y3="-0.397122" z3="-0.293557"/>
  <atom id="a3" elementType="F" x3="-1.973668" y3="-0.530468" z3="0.256637"/>
  <atom id="a4" elementType="F" x3="-0.754889" y3="0.522325" z3="1.667765"/>
  <atom id="a5" elementType="F" x3="-1.242532" y3="1.426143" z3="-0.214279"/>
  <atom id="a6" elementType="H" x3="0.609445" y3="-1.357927" z3="0.210917"/>
  <atom id="a7" elementType="O" x3="1.431936" y3="0.527464" z3="-0.112676"/>
  <atom id="a8" elementType="H" x3="0.203485" y3="-0.595370" z3="-1.364542"/>
  <atom id="a9" elementType="H" x3="2.208505" y3="0.148087" z3="-0.501236"/>
 </atomArray>
 <bondArray>
  <bond atomRefs2="a1 a2" order="1"/>
  <bond atomRefs2="a1 a3" order="1"/>
  <bond atomRefs2="a1 a4" order="1"/>
  <bond atomRefs2="a1 a5" order="1"/>
  <bond atomRefs2="a2 a6" order="1"/>
  <bond atomRefs2="a2 a7" order="1"/>
  <bond atomRefs2="a2 a8" order="1"/>
  <bond atomRefs2="a7 a9" order="1"/>
 </bondArray>
 <list>
  <propertyList>
   <property dictRef="cml:molwt" title="molecular weight">
    <scalar dataType="xsd:decimal" dictRef="cml:molwt" units="unit:g">100.0398</scalar>
   </property>
   <property dictRef="chemwt:exact_molwt" title="exact molecular weight">
    <scalar dataType="xsd:decimal" dictRef="chemwt:exact_molwt" units="unit:g">100.0135994</scalar>
   </property>
   <property dictRef="cml:mpt" title="melting point">
    <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:mpt" units="unit:celsius">-45</scalar>
   </property>
   <property dictRef="cml:bpt" title="boiling point">
    <scalar dataType="xsd:decimal" errorValue="2.0" dictRef="cml:bpt" units="unit:celsius">76</scalar>
   </property>
  </propertyList>
 </list>
</molecule>
