60551 <common-name>4-Pyridinecarboxaldehyde</common-name> <description>4-Pyridinecarboxaldehyde is an organic compound with the chemical formula C6H5N1O1 and an average molecular weight of 107.11 g/mol. 4-Pyridinecarboxaldehyde belongs to the pyridine carboxaldehydes, a subclass of pyridines and derivatives within the organic compounds. In terms of broader chemical classification, it is categorized under the superclass of organoheterocyclic compounds. The compound is found in or released from three recorded sources. These include electrical and electronic equipment, specifically hybrid capacitors, as well as household cleaning and consumer products. Within the latter category, it is associated with soap detergents and perfumes used within detergents and soaps.</description> <cas>872-85-5</cas> <pubchem-id>13389</pubchem-id> <chemical-formula>C6H5N1O1</chemical-formula> <weight>107.11</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">2026-03-26T20:56:34Z</created-at> <updated-at type="dateTime">2026-08-23T11:46:58Z</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>O=CC1=CC=NC=C1</moldb-smiles> <moldb-formula>C6H5N1O1</moldb-formula> <moldb-inchi>InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H</moldb-inchi> <moldb-inchikey>BGUWFUQJCDRPTL-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">107.112</moldb-average-mass> <moldb-mono-mass type="decimal">107.037114</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>0.4</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>12816</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>CHEM056444</chemdb-id> <dsstox-id>DTXSID1061237</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00003365</susdat-id> <iupac>pyridine-4-carbaldehyde</iupac> <moldb-polar-surface-area>29.96</moldb-polar-surface-area> <moldb-refractivity>30.485099999999996</moldb-refractivity> <moldb-polarizability>10.345561133573021</moldb-polarizability> <moldb-rotatable-bond-count>1</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>3.1950053872552693</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>0.16</moldb-alogps-logp> <moldb-alogps-logs>0.28</moldb-alogps-logs> <moldb-alogps-solubility>2.03e+02 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organoheterocyclic compounds</superklass> <klass>Pyridines and derivatives</klass> <subklass>Pyridine carboxaldehydes</subklass> <paper-count type="integer">219</paper-count> <sync-id>CED0014848</sync-id> <structure-inchikey>BGUWFUQJCDRPTL-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>2100000000000000000000000000000000000000000000000000000000000000000020000000000200000000000000000000000000000000000000000000000000000000000800000010000000000800000000000001000000000000000000000000000001000000800000000000000000000000000000000000000000080000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000200000000000000000000000000002040000000000000000000000000000000000000004000</structure-fingerprint> <structure-pattern-fingerprint>80000000040000000000000020000000000000040000000000420200000440000000008000000000010002000000042000200004200000004420002000008011000002000000000000000042000000010110400001020000002000000800042004040000000000000000400000002000003000204000110808000011000200400000040000000800000008000000100c00024440008000000800000000000043000000004000000008000000000002c0000000400840000000000000001000000000040002000180000000000000000000000000400000000000080000000000000000010000000000100003000000000000004000020000000050000000</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAIAAAACAAAAIABCAAoAAAAAwIGAGgAAAAD AwEGQCgAAAADBAZAaAAAAAMDAQZAaAAAAAMDAQdAKAAAAAMDBkBoAAAAAwMB BkBoAAAAAwMBCwABKAIBAiACA2gMAwRoDAQFaAwFBmgMBgdoDAcCaAxCAQAA AAYCBwYFBAMXBAAAAAAAAAAW </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:14:20Z</structure-indexed-at> </compound>