77218 <common-name>Benzoic acid, 2,3-dichloro-6-nitro-, methyl ester</common-name> <description>Benzoic acid, 2,3-dichloro-6-nitro-, methyl ester belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It has the formula C8H5Cl2N1O4 and an average molecular weight of 250.03 g/mol. This compound is further classified under the superclass of benzenoids.</description> <cas>63105-60-2</cas> <pubchem-id>113011</pubchem-id> <chemical-formula>C8H5Cl2N1O4</chemical-formula> <weight>250.03</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2026-04-04T08:43:38Z</created-at> <updated-at type="dateTime">2026-08-24T20:16:36Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>COC(=O)C1=C(C=CC(Cl)=C1Cl)[N+]([O-])=O</moldb-smiles> <moldb-formula>C8H5Cl2N1O4</moldb-formula> <moldb-inchi>InChI=1S/C8H5Cl2NO4/c1-15-8(12)6-5(11(13)14)3-2-4(9)7(6)10/h2-3H,1H3</moldb-inchi> <moldb-inchikey>XWTXRZUNNXJKKF-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">250.03</moldb-average-mass> <moldb-mono-mass type="decimal">248.959563</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.8</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>101290</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM073111</chemdb-id> <dsstox-id>DTXSID0069672</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00035300</susdat-id> <iupac>methyl 2,3-dichloro-6-nitrobenzoate</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Benzoic acids and derivatives</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0148028</sync-id> <structure-inchikey>XWTXRZUNNXJKKF-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>4000000000000000000000000000000000040000000000004000000000000000000000000000000000000002002000000000000000000000000000000000000000000000000400000200000000000000020002000000100001800000000400000000000010000000240000000000000002000000000000000000000000010000000000040000000000000000000000080000000001000000000000000000400000000000000000008000000080000001000000000000000000000000000000000000000000000000000000000000000000010000000000000000200000000000000000000000000000040000000000400000000001000000020000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`�������(�������(�������(������@(������@(������@h�������@h�������@(������� �����@(������� ����� *������� *���ÿ����(����������� ��(��� ��h���h���h���h�� �� h� ���� � ��(� �h�B������ ��������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:24:59Z</structure-indexed-at> </compound>