Propanoyl Chloride

Chloro ethyl ketone
Ethyl chloroform
Propionic acid chloride
Propionoyl chloride
Propionyl chloride
Prorionyl chloride

Property	Value
InChI2D key string chemrof:inchi2d_key_string	RZWZRACFZGVKFM-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C3H5ClO/c1-2-3(4)5/h2H2,1H3
IUPAC name chemrof:IUPAC_name	Propanoyl Chloride
Molecular formula chemrof:molecular_formula	C3H5ClO
Molecular mass chemrof:molecular_mass	92.525
Monoisotopic mass chemrof:monoisotopic_mass	92.002892
SMILES string chemrof:smiles_string	CCC(=O)Cl

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource	URL	Recorded by
CAS Common Chemistry	https://commonchemistry.cas.org/detail?cas_rn=79-03-8	enrich_references.consensus_cas_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.001.064	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID4058819	enrich_references.pubchem_identifier_url
dtp.cancer.gov	https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=83547	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/MB6VL5OMB9	enrich_references.pubchem_identifier_url
HMDB	https://hmdb.ca/metabolites/HMDB0256828	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.227G	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/62324	enrich_references.pubchem_compound
PubChem	https://pubchem.ncbi.nlm.nih.gov/erg/#1815	enrich_references.pubchem_identifier_url
Wikidata	https://www.wikidata.org/wiki/Q13534584	enrich_references.pubchem_identifier_url
Wikipedia	https://en.wikipedia.org/wiki/Propionyl_chloride	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
0fa2648f-036f-4b8f-b99a-11ce87237e39	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
7c3e6453-0491-4f2c-af08-54530017b8e9	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
b2108bec-1418-4f01-962a-6d39fe326686	Environmental → Air → Indoor	EF 3.1	kg	2
85e670c0-892f-4471-96a3-237d20bc3357	Environmental → Air → Long-term	EF 3.1	kg	0
b075293b-65c0-4fda-9d3b-75bda8dc0ed4	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
78d07a0d-510f-434d-bbc6-1ebb0cdf508d	Environmental → Air → Unknown	EF 3.1	kg	2
5a17e140-cf62-4e4c-bd7c-c2562e2851c7	Environmental → Ground → Agricultural	EF 3.1	kg	2
6ac9c853-cdca-4767-b14e-01ec84a55758	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
9562335f-136f-4741-a3e6-73c973143631	Environmental → Ground → Unknown	EF 3.1	kg	2
681fbe94-bf8a-46a5-b8df-0c13c6f55c4c	Environmental → Water → Long-term	EF 3.1	kg	0
caf995f5-0193-4045-a946-bf61a6be95e2	Environmental → Water → Ocean	EF 3.1	kg	2
92624e3b-871b-4f79-abd7-5e8f7e526033	Environmental → Water → Surface water	EF 3.1	kg	2
c6e5711f-57d0-488e-ae41-e337fe7a9bad	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (55 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-c55f94952fad653b",
  "prefLabel": [
    {
      "@value": "Propanoyl Chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Chloro ethyl ketone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:79-03-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=79-03-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethyl chloroform",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:79-03-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=79-03-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propionic acid chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:79-03-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=79-03-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propionoyl chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:79-03-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=79-03-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propionyl chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:79-03-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=79-03-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Prorionyl chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:79-03-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=79-03-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C3H5ClO"
      ],
      "attested_by": {
        "C3H5ClO": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:62324"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(=O)Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "RZWZRACFZGVKFM-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "RZWZRACFZGVKFM-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:62324"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(=O)Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCC(=O)Cl"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Propanoyl Chloride"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(=O)Cl"
          ]
        }
      ],
      "attested_by": {
        "CCC(=O)Cl": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C3H5ClO/c1-2-3(4)5/h2H2,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Propanoyl Chloride"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(=O)Cl"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C3H5ClO/c1-2-3(4)5/h2H2,1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Propanoyl Chloride"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Propanoyl Chloride"
        ]
      },
      "attested_by": {
        "Propanoyl Chloride": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        92.525
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(=O)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(=O)Cl"
          ]
        }
      ],
      "attested_by": {
        "92.525": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        92.002892
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(=O)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(=O)Cl"
          ]
        }
      ],
      "attested_by": {
        "92.002892": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.227G",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:62324;CAS:79-03-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[79-03-8]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.001.064",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:62324;CAS:79-03-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[79-03-8]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=79-03-8",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "79-03-8"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID4058819",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:62324;CAS:79-03-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[79-03-8]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=83547",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:62324;CAS:79-03-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[79-03-8]"
      }
    },
    {
      "@id": "https://en.wikipedia.org/wiki/Propionyl_chloride",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:62324;CAS:79-03-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[79-03-8]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/MB6VL5OMB9",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:62324;CAS:79-03-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[79-03-8]"
      }
    },
    {
      "@id": "https://hmdb.ca/metabolites/HMDB0256828",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:62324;CAS:79-03-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[79-03-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/62324",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:62324;CAS:79-03-8"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[79-03-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/erg/#1815",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:62324;CAS:79-03-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[79-03-8]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q13534584",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:62324;CAS:79-03-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[79-03-8]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0fa2648f-036f-4b8f-b99a-11ce87237e39",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "79-03-8"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=79-03-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=79-03-8"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "201-170-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=201-170-0"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

Propanoyl Chloride

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard