79199 <common-name>4-Bromo-3-methylbenzoic acid</common-name> <description>4-Bromo-3-methylbenzoic acid belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the formula C8H7Br1O2 and an average molecular weight of 215.05 g/mol.</description> <cas>7697-28-1</cas> <pubchem-id>82131</pubchem-id> <chemical-formula>C8H7Br1O2</chemical-formula> <weight>215.04</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">2026-04-04T13:52:58Z</created-at> <updated-at type="dateTime">2026-08-24T23:47:01Z</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>CC1=C(Br)C=CC(=C1)C(O)=O</moldb-smiles> <moldb-formula>C8H7Br1O2</moldb-formula> <moldb-inchi>InChI=1S/C8H7BrO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)</moldb-inchi> <moldb-inchikey>KWVXDZLVCISXIB-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">215.046</moldb-average-mass> <moldb-mono-mass type="decimal">213.962942</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.1</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>74125</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>CHEM075092</chemdb-id> <dsstox-id>DTXSID20227752</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00037868</susdat-id> <iupac>4-bromo-3-methylbenzoic acid</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">4</paper-count> <sync-id>CED0044242</sync-id> <structure-inchikey>KWVXDZLVCISXIB-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000000000000004000000000000000080000000000000000000000010000000000000000000000020000000000000000000800000000000020000010000004000000000100000000000000000000000000000000000000000000040000000000000000000200000000000000000000040000040000000000000000000000000000000084100000000000000000000000000000000000000000000000000000000000100000000000000004000002000000200000000000000000000000000000040000000000400000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAALAAAACwAAAIABBgBgAAAAAQMGQCgAAAAD BAZAKAAAAAMEIwAgAAAAAQZAaAAAAAMDAQZAaAAAAAMDAQZAKAAAAAMEBkBo AAAAAwMBBgAoAAAAAwQIAGgAAAADAQEIACgAAAADAgsAAQABAmgMAgMAAgRo DAQFaAwFBmgMBgdoDAYIIAgJIAgKKAIHAWgMQgEAAAAGAQcGBQQCFwQAAAAA AAAAFg== </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:26:29Z</structure-indexed-at> </compound>