<?xml version="1.0" encoding="UTF-8"?>
<molecule xmlns="http://www.xml-cml.org/schema"
          xmlns:cml="http://www.xml-cml.org/dict/cml"
          xmlns:units="http://www.xml-cml.org/units/units"
          xmlns:xsd="http://www.w3c.org/2001/XMLSchema"
          xmlns:iupac="http://www.iupac.org"
          id="CS_2_2_2-trifluoroethanol">
  <formula concise=" C 2 H 3 O 1 F 3 "/>
  <identifier convention="iupac:inchi" value="1/C2H3F3O/c3-2(4,5)1-6/h6H,1H2"/>
  <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>
  <propertyList>
    <property dictRef="cml:molwt" title="Molecular weight">
      <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">100.0398</scalar>
    </property>
    <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
      <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">100.0135994</scalar>
    </property>
    <property dictRef="cml:mp" title="Melting point">
      <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-45</scalar>
    </property>
    <property dictRef="cml:bp" title="Boiling point">
      <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:bp" units="units:celsius">76</scalar>
    </property>
  </propertyList>
</molecule>
