<?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_3-chlorophenol">
  <formula concise=" C 6 H 5 O 1 Cl 1 "/>
  <identifier convention="iupac:inchi" value="1/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H"/>
  <name convention="IUPAC">3-Chlorophenol</name>
  <atomArray>
    <atom id="a1" elementType="C" x3="-0.238536" y3="1.611055" z3="0.061424"/>
    <atom id="a2" elementType="C" x3="1.057571" y3="1.098232" z3="0.046613"/>
    <atom id="a3" elementType="C" x3="1.296988" y3="-0.269945" z3="-0.005403"/>
    <atom id="a4" elementType="C" x3="0.195030" y3="-1.135436" z3="-0.043213"/>
    <atom id="a5" elementType="C" x3="-1.115431" y3="-0.637127" z3="-0.029041"/>
    <atom id="a6" elementType="C" x3="-1.318625" y3="0.737106" z3="0.023378"/>
    <atom id="a7" elementType="O" x3="0.483912" y3="-2.470840" z3="-0.093731"/>
    <atom id="a8" elementType="H" x3="-1.975169" y3="-1.316182" z3="-0.058686"/>
    <atom id="a9" elementType="H" x3="-2.339399" y3="1.133550" z3="0.034760"/>
    <atom id="a10" elementType="H" x3="-0.336860" y3="-2.946956" z3="-0.115322"/>
    <atom id="a11" elementType="H" x3="2.322062" y3="-0.658466" z3="-0.016431"/>
    <atom id="a12" elementType="Cl" x3="2.365237" y3="2.161143" z3="0.092889"/>
    <atom id="a13" elementType="H" x3="-0.396781" y3="2.693866" z3="0.102763"/>
  </atomArray>
  <bondArray>
    <bond atomRefs2="a1 a2" order="2"/>
    <bond atomRefs2="a2 a3" order="1"/>
    <bond atomRefs2="a3 a4" order="2"/>
    <bond atomRefs2="a4 a5" order="1"/>
    <bond atomRefs2="a5 a6" order="2"/>
    <bond atomRefs2="a6 a1" order="1"/>
    <bond atomRefs2="a4 a7" order="1"/>
    <bond atomRefs2="a5 a8" order="1"/>
    <bond atomRefs2="a6 a9" order="1"/>
    <bond atomRefs2="a7 a10" order="1"/>
    <bond atomRefs2="a3 a11" order="1"/>
    <bond atomRefs2="a2 a12" order="1"/>
    <bond atomRefs2="a1 a13" order="1"/>
  </bondArray>
  <propertyList>
    <property dictRef="cml:molwt" title="Molecular weight">
      <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">128.5563</scalar>
    </property>
    <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
      <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">128.0028925</scalar>
    </property>
    <property dictRef="cml:mp" title="Melting point">
      <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">32</scalar>
    </property>
    <property dictRef="cml:bp" title="Boiling point">
      <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">214</scalar>
    </property>
  </propertyList>
</molecule>
