45538 <common-name>isopropyl 2-bromo-2-methylpropionate</common-name> <description>Isopropyl 2-bromo-2-methylpropionate (C7H13BrO2) is an organic compound with an average molecular weight of 209.08 g/mol. It is classified as part of the organic acids and derivatives superclass. Isopropyl 2-bromo-2-methylpropionate belongs to the alpha-halocarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This substance has been found in or released from drinking water and water supply sources. The recorded exposure route for this compound is oral.</description> <cas>51368-55-9</cas> <pubchem-id>2796293</pubchem-id> <chemical-formula>C7H13BrO2</chemical-formula> <weight>209.08</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">2016-06-03T12:14:14Z</created-at> <updated-at type="dateTime">2026-08-23T19:38:25Z</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>CC(C)OC(=O)C(C)(C)Br</moldb-smiles> <moldb-formula>C7H13BrO2</moldb-formula> <moldb-inchi>InChI=1S/C7H13BrO2/c1-5(2)10-6(9)7(3,4)8/h5H,1-4H3</moldb-inchi> <moldb-inchikey>UNZJYKKJZGIFCG-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">209.083</moldb-average-mass> <moldb-mono-mass type="decimal">208.009893</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.3</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>2075167</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>CHEM044433</chemdb-id> <dsstox-id>DTXSID80199380</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00006344</stoff-ident-id> <susdat-id>NS00004413</susdat-id> <iupac>propan-2-yl 2-bromo-2-methylpropanoate</iupac> <moldb-polar-surface-area>26.3</moldb-polar-surface-area> <moldb-refractivity>43.524100000000004</moldb-refractivity> <moldb-polarizability>18.06704992250406</moldb-polarizability> <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count> <moldb-acceptor-count>1</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-7.242400385418236</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>3.11</moldb-alogps-logp> <moldb-alogps-logs>-2.64</moldb-alogps-logs> <moldb-alogps-solubility>4.81e-01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organic acids and derivatives</superklass> <klass>Carboxylic acids and derivatives</klass> <subklass>Alpha-halocarboxylic acids and derivatives</subklass> <paper-count type="integer">13</paper-count> <sync-id>CED0033455</sync-id> <structure-inchikey>UNZJYKKJZGIFCG-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000600000000002000000000000000000000000000000000000000001000000000000000000000000000800000000000000000000000000000000000000000000000400010000000000020000000000100000000800000000000000000010000000000000000000000000000000000000000000000000000000000000040000000000000010000004000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000040000000000400000004000000200000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ���������������� ��� ���€���`�������`�������`�������(�������(�������(������� ������`�������`�����#� ���������������� ��(����������� �B��������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:12:48Z</structure-indexed-at> </compound>