77215 <common-name>Benzoic acid, 4,5-dichloro-2-nitro-, methyl ester</common-name> <description>Benzoic acid, 4,5-dichloro-2-nitro-, methyl ester belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is a benzenoid with the formula C8H5Cl2N1O4 and an average molecular weight of 250.03 g/mol.</description> <cas>63105-52-2</cas> <pubchem-id>113008</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">2026-04-04T08:43:08Z</created-at> <updated-at type="dateTime">2026-08-24T20:16:25Z</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=C(Cl)C(Cl)=C1)[N+]([O-])=O</moldb-smiles> <moldb-formula>C8H5Cl2N1O4</moldb-formula> <moldb-inchi>InChI=1S/C8H5Cl2NO4/c1-15-8(12)4-2-5(9)6(10)3-7(4)11(13)14/h2-3H,1H3</moldb-inchi> <moldb-inchikey>PVDDBRQEFFELHC-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>2.9</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>101287</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>CHEM073108</chemdb-id> <dsstox-id>DTXSID1069669</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00035297</susdat-id> <iupac>methyl 4,5-dichloro-2-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>CED0146603</sync-id> <structure-inchikey>PVDDBRQEFFELHC-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000000000000000000000000000004000000002002000000000000000000000000000000000000000000000000400000000000000000000020000000000100001800000000400000000010010000000240000000100000002000000080000000000000000000000000000040000000000000000000000080000000001000000000000000000000000000000000000200000000080000000000000000000000000000000000000000002000000000000000000000000000000010000000000000000000000000001000000000000000000040000000000400000000001000000100000000000000</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>