16495 <common-name>4-Chloro-2-nitroaniline</common-name> <description nil="true"/> <cas>89-63-4</cas> <pubchem-id>6979</pubchem-id> <chemical-formula>C6H5ClN2O2</chemical-formula> <weight>172.57</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">2016-05-19T04:49:57Z</created-at> <updated-at type="dateTime">2026-08-23T11:11:40Z</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>NC1=C(C=C(Cl)C=C1)N(=O)=O</moldb-smiles> <moldb-formula>C6H5ClN2O2</moldb-formula> <moldb-inchi>InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2</moldb-inchi> <moldb-inchikey>PBGKNXWGYQPUJK-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">172.57</moldb-average-mass> <moldb-mono-mass type="decimal">172.0039551</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.7</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>6713</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>CHEM015390</chemdb-id> <dsstox-id>DTXSID4030384</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00003462</susdat-id> <iupac>4-chloro-2-nitroaniline</iupac> <moldb-polar-surface-area>71.84</moldb-polar-surface-area> <moldb-refractivity>42.8879</moldb-refractivity> <moldb-polarizability>14.79748317203526</moldb-polarizability> <moldb-rotatable-bond-count>1</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>15.392180186326069</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-0.9349410860911122</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>2.06</moldb-alogps-logp> <moldb-alogps-logs>-2.64</moldb-alogps-logs> <moldb-alogps-solubility>3.95e-01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Nitrobenzenes</subklass> </compound>