17560 <common-name>2,6-Di-tert-butyl-4-nitrophenol</common-name> <description>2,6-Di-tert-butyl-4-nitrophenol belongs to the nitrophenols, a subclass of phenols within the organic compounds. It is a member of the benzenoids superclass with the formula C14H21NO3. This compound has an average molecular weight of 251.33 g/mol.</description> <cas>728-40-5</cas> <pubchem-id>69765</pubchem-id> <chemical-formula>C14H21NO3</chemical-formula> <weight>251.32</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">2016-05-22T03:32:30Z</created-at> <updated-at type="dateTime">2026-08-19T07:11:14Z</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)(C)C1=CC(=CC(=C1O)C(C)(C)C)N(=O)=O</moldb-smiles> <moldb-formula>C14H21NO3</moldb-formula> <moldb-inchi>InChI=1S/C14H21NO3/c1-13(2,3)10-7-9(15(17)18)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3</moldb-inchi> <moldb-inchikey>FCGKUUOTWLWJHE-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">251.326</moldb-average-mass> <moldb-mono-mass type="decimal">251.15214354</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4.7</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>CHEM016455</chemdb-id> <dsstox-id>DTXSID4021559</dsstox-id> <toxcast-id>21559</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00121248</susdat-id> <iupac>2,6-ditert-butyl-4-nitrophenol</iupac> <moldb-polar-surface-area>66.05000000000001</moldb-polar-surface-area> <moldb-refractivity>72.69539999999999</moldb-refractivity> <moldb-polarizability>27.587929048390613</moldb-polarizability> <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>8.333522008898687</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-6.187146819570697</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>4.83</moldb-alogps-logp> <moldb-alogps-logs>-3.68</moldb-alogps-logs> <moldb-alogps-solubility>5.27e-02 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Phenols</klass> <subklass>Nitrophenols</subklass> <paper-count type="integer">22</paper-count> <sync-id>CED0029241</sync-id> <structure-inchikey>FCGKUUOTWLWJHE-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>20000000000000000000000002000000000000000000000200000000000000000000000000000000000000000000000800000100000000000000000000000000000000000000000000000000000000020000000000000001000000000400000000000010000000200000000100000000000000000000000000000000000000000000040000000000000000000000000000000001000000000000000000020000000000000001000000000080800000100000000008000000000000000000000000000000000002000000000000000000000000000000000000000008000000000400000000000000040000000000000000000001000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`������� ������`�������`������@(������@h�������@(������@h�������@(������@(�������h�������� ������`�������`�������`�������*��������*���ÿ����(��������������������h���h���h���h�� h� ������� ������ �� ��(� �h�B������ ��������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:06:20Z</structure-indexed-at> </compound>