77480 <common-name>2-Isopropyl-5-nitrobenzyl chloride</common-name> <description>2-Isopropyl-5-nitrobenzyl chloride belongs to the nitrobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the formula C10H12Cl1N1O2 and an average molecular weight of 213.66 g/mol.</description> <cas>64123-64-4</cas> <pubchem-id>116547</pubchem-id> <chemical-formula>C10H12Cl1N1O2</chemical-formula> <weight>213.66</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">2026-04-04T09:54:35Z</created-at> <updated-at type="dateTime">2026-08-26T17:45:04Z</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>CC(C)C1=CC=C(C=C1CCl)[N+]([O-])=O</moldb-smiles> <moldb-formula>C10H12Cl1N1O2</moldb-formula> <moldb-inchi>InChI=1S/C10H12ClNO2/c1-7(2)10-4-3-9(12(13)14)5-8(10)6-11/h3-5,7H,6H2,1-2H3</moldb-inchi> <moldb-inchikey>BCSRQPDGMAVORY-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">213.66</moldb-average-mass> <moldb-mono-mass type="decimal">213.055656</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.3</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>101530</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>CHEM073373</chemdb-id> <dsstox-id>DTXSID8070049</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00035645</susdat-id> <iupac>2-(chloromethyl)-4-nitro-1-propan-2-ylbenzene</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>Nitrobenzenes</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0150917</sync-id> <structure-inchikey>BCSRQPDGMAVORY-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000000800000000040000000000000000000000000000400000000001000000000000000020000000000000000000000000000000000000000000000000000000000000200000000000020000000000000003000000000400000000000040000000200000000100000000000000000000000800000000000000000000040000000000004000000000000000000001000000000000000000020000000000000000004000000080000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000200000000000000420000000010000048000000000000000800001000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAOAAAADgAAAIABBgBgAAAAAQMGAGAAAAAD AQYAYAAAAAEDBkAoAAAAAwQGQGgAAAADAwEGQGgAAAADAwEGQCgAAAADBAZA aAAAAAMDAQZAKAAAAAMEBgBgAAAAAgIRACAAAAABByAqAAAAAQMECCAqAAAA /wMBCAAoAAAAAwILAAEAAQIAAQMAAwRoDAQFaAwFBmgMBgdoDAcIaAwICQAJ CgAGCyALDCALDSgCCANoDEIBAAAABgMIBwYFBBcEAAAAAAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:25:11Z</structure-indexed-at> </compound>