95433 <common-name>2-Bromo-4-(trifluoromethyl)benzonitrile</common-name> <description>2-Bromo-4-(trifluoromethyl)benzonitrile belongs to the trifluoromethylbenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C8H3BrF3N and an average molecular weight of 250.02 g/mol.</description> <cas>35764-15-9</cas> <pubchem-id>3015802</pubchem-id> <chemical-formula>C8H3BrF3N</chemical-formula> <weight>250.01</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">2026-04-05T03:21:54Z</created-at> <updated-at type="dateTime">2026-08-24T18:33:12Z</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>FC(F)(F)C1=CC(Br)=C(C=C1)C#N</moldb-smiles> <moldb-formula>C8H3BrF3N</moldb-formula> <moldb-inchi>InChI=1/C8H3BrF3N/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-3H</moldb-inchi> <moldb-inchikey>YQDJZASWOJHHGY-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">250.018</moldb-average-mass> <moldb-mono-mass type="decimal">248.9400959</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.2</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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>CHEM091326</chemdb-id> <dsstox-id>DTXSID60189300</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00057404</susdat-id> <iupac>2-bromo-4-(trifluoromethyl)benzonitrile</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>Trifluoromethylbenzenes</subklass> <paper-count type="integer">2</paper-count> <sync-id>CED0055062</sync-id> <structure-inchikey>YQDJZASWOJHHGY-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>2000000000000000200020000000000000000000000000000000000100000040000000000000000000000000000000000000000000000000000000000000000000000000000020000000000000800000000000000200004000004000000000100000000000000000000000000002000000000000000000000000000000000000800000000000000000000000000000080000000000000000000000000000088000000040000000040000000000000000200000000000000000000000000100000000400000000000000000000200000000000000000000000000020040000000000000800000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAANAAAADQAAAIABCQAgAAAAAQYAIAAAAAQJ ACAAAAABCQAgAAAAAQZAKAAAAAMEBkBoAAAAAwMBBkAoAAAAAwQjACAAAAAB BkAoAAAAAwQGQGgAAAADAwEGQGgAAAADAwEGACgAAAACBAcAKAAAAAIDCwAB AAECAAEDAAEEAAQFaAwFBmgMBgcABghoDAgJaAwJCmgMCAsgCwwoAwoEaAxC AQAAAAYECgkIBgUXBAAAAAAAAAAW </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:36:24Z</structure-indexed-at> </compound>