3-(1-cyanoethyl)benzoyl Chloride

2-[3-(Chloroformyl)phenyl]propionitrile
Benzoyl chloride, 3-(1-cyanoethyl)-
m-(1-Cyanoethyl)benzoyl chloride

Property	Value
InChI2D key string chemrof:inchi2d_key_string	XXQNFMGCPMJJSJ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C10H8ClNO/c1-7(6-12)8-3-2-4-9(5-8)10(11)13/h2-5,7H,1H3
IUPAC name chemrof:IUPAC_name	3-(1-cyanoethyl)benzoyl Chloride
Molecular formula chemrof:molecular_formula	C10H8ClNO
Molecular mass chemrof:molecular_mass	193.633
Monoisotopic mass chemrof:monoisotopic_mass	193.029442
SMILES string chemrof:smiles_string	CC(C#N)c1cccc(C(=O)Cl)c1

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=42872-29-7	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.050.874	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID60962751	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J309.993H	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/3016393	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q82944499	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
228a5325-03c9-42c0-9964-d78948e5a4de	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
ffa685da-c047-4775-8c76-54bbbbe171b5	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
8d514dc5-45bc-420b-a0fc-5a044efc926d	Environmental → Air → Indoor	EF 3.1	kg	2
9b88c2d2-c8dc-464d-ae61-cfa113133c2e	Environmental → Air → Long-term	EF 3.1	kg	0
e314c162-ffd0-44ed-a4c2-5bb297f199c5	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
8d44684f-dd62-4c44-bdd2-17b8f76a7bbd	Environmental → Air → Unknown	EF 3.1	kg	2
91591aef-3388-4927-887c-5408ca68b701	Environmental → Ground → Agricultural	EF 3.1	kg	2
df63b00d-5e9e-4a2d-ba2a-b04628e73dd7	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
8f561b61-4f8b-4c87-84cb-4ee808a28fdf	Environmental → Ground → Unknown	EF 3.1	kg	2
356cb5a6-5488-4d66-9b82-e60e5552168d	Environmental → Water → Long-term	EF 3.1	kg	0
3d3cb45a-de22-4643-b03f-3b5dea88b1be	Environmental → Water → Ocean	EF 3.1	kg	2
64412b14-842a-4626-88d0-3bb807549e2b	Environmental → Water → Surface water	EF 3.1	kg	2
5e9a2f28-3821-49ed-82b1-94dc849273d0	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-c964a969a74a2072",
  "prefLabel": [
    {
      "@value": "3-(1-cyanoethyl)benzoyl Chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-[3-(Chloroformyl)phenyl]propionitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:42872-29-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=42872-29-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzoyl chloride, 3-(1-cyanoethyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:42872-29-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=42872-29-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "m-(1-Cyanoethyl)benzoyl chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:42872-29-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=42872-29-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C10H8ClNO"
      ],
      "attested_by": {
        "C10H8ClNO": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:3016393"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(C#N)c1cccc(C(=O)Cl)c1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "XXQNFMGCPMJJSJ-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "XXQNFMGCPMJJSJ-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:3016393"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(C#N)c1cccc(C(=O)Cl)c1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C#N)c1cccc(C(=O)Cl)c1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "3-(1-cyanoethyl)benzoyl Chloride"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(C#N)c1cccc(C(=O)Cl)c1"
          ]
        }
      ],
      "attested_by": {
        "CC(C#N)c1cccc(C(=O)Cl)c1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C10H8ClNO/c1-7(6-12)8-3-2-4-9(5-8)10(11)13/h2-5,7H,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "3-(1-cyanoethyl)benzoyl Chloride"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(C#N)c1cccc(C(=O)Cl)c1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C10H8ClNO/c1-7(6-12)8-3-2-4-9(5-8)10(11)13/h2-5,7H,1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "3-(1-cyanoethyl)benzoyl Chloride"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "3-(1-cyanoethyl)benzoyl Chloride"
        ]
      },
      "attested_by": {
        "3-(1-cyanoethyl)benzoyl Chloride": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        193.633
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(C#N)C1=CC(=CC=C1)C(=O)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(C#N)c1cccc(C(=O)Cl)c1"
          ]
        }
      ],
      "attested_by": {
        "193.633": [
          "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": [
        193.029442
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(C#N)C1=CC(=CC=C1)C(=O)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(C#N)c1cccc(C(=O)Cl)c1"
          ]
        }
      ],
      "attested_by": {
        "193.029442": [
          "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=J309.993H",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:3016393;CAS:42872-29-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[42872-29-7]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.050.874",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:3016393;CAS:42872-29-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[42872-29-7]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=42872-29-7",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:3016393;CAS:42872-29-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[42872-29-7]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID60962751",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:3016393;CAS:42872-29-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[42872-29-7]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/3016393",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:3016393;CAS:42872-29-7"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[42872-29-7]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q82944499",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:3016393;CAS:42872-29-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[42872-29-7]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "228a5325-03c9-42c0-9964-d78948e5a4de",
    "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": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "42872-29-7"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=42872-29-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=42872-29-7"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "255-980-4"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=255-980-4"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "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

3-(1-cyanoethyl)benzoyl Chloride

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard