5-chloro-2-benzofuran-1,3-dione

1,3-Isobenzofurandione, 5-chloro-
4-Chlorophthalic acid anhydride
4-Chlorophthalic anhydride
5-Chloro-1,3-isobenzofurandione
5-Chloroisobenzofuran-1,3-dione
p-Chlorophthalic anhydride
Phthalic anhydride, 4-chloro-

Property	Value
InChI2D key string chemrof:inchi2d_key_string	BTTRMCQEPDPCPA-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C8H3ClO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3H
IUPAC name chemrof:IUPAC_name	5-chloro-2-benzofuran-1,3-dione
Molecular formula chemrof:molecular_formula	C8H3ClO3
Molecular mass chemrof:molecular_mass	182.562
Monoisotopic mass chemrof:monoisotopic_mass	181.977072
SMILES string chemrof:smiles_string	O=C1OC(=O)c2cc(Cl)ccc21

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=118-45-6	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.003.866	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID30151993	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/BPI93D0O61	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J141.265E	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/67044	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q4637112	enrich_references.pubchem_identifier_url
Wikipedia	https://en.wikipedia.org/wiki/4-Chlorophthalic_anhydride	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
516ab6f4-d51e-44b1-9216-1227c37d36c5	Environmental → Air → Aircraft cruise height	EF 3.1	kg	4
95a20565-a223-4c67-b28c-2c3957f6bd12	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	4
4152106f-c751-4a60-9fde-2e89b798bc43	Environmental → Air → Indoor	EF 3.1	kg	4
091cfc18-4278-4429-b5ed-952740a407fa	Environmental → Air → Long-term	EF 3.1	kg	0
312527f1-e52f-4a08-b5ed-5083189460b9	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	4
e047e263-319f-4700-9ead-27ebea6ae376	Environmental → Air → Unknown	EF 3.1	kg	4
f563d6be-3c72-4b12-9944-96a86512321a	Environmental → Ground → Agricultural	EF 3.1	kg	4
7ec37cc1-6d59-4065-a33d-25feaf0505aa	Environmental → Ground → Non-agricultural	EF 3.1	kg	4
9943ed37-05e1-4681-a10c-447e72c5dd52	Environmental → Ground → Unknown	EF 3.1	kg	4
a92cd7d2-1db1-4716-9b3e-bd1d00c93b2f	Environmental → Water → Long-term	EF 3.1	kg	0
c8e3f050-2810-449f-ae08-a54a63653244	Environmental → Water → Ocean	EF 3.1	kg	4
a2b1a0f1-0f6a-4e9e-a264-8e0957ab66b7	Environmental → Water → Surface water	EF 3.1	kg	4
102f33b2-e3ee-45fb-a39e-aa9e2a3df4a5	Environmental → Water → Unknown	EF 3.1	kg	4

Everything that changed this substance (54 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-61303ac8bda96729",
  "prefLabel": [
    {
      "@value": "5-chloro-2-benzofuran-1,3-dione",
      "@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": "1,3-Isobenzofurandione, 5-chloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:118-45-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=118-45-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Chlorophthalic acid anhydride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:118-45-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=118-45-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Chlorophthalic anhydride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:118-45-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=118-45-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5-Chloro-1,3-isobenzofurandione",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:118-45-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=118-45-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5-Chloroisobenzofuran-1,3-dione",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:118-45-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=118-45-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "p-Chlorophthalic anhydride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:118-45-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=118-45-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phthalic anhydride, 4-chloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:118-45-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=118-45-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H3ClO3"
      ],
      "attested_by": {
        "C8H3ClO3": [
          "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:67044"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C1OC(=O)c2cc(Cl)ccc21"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "BTTRMCQEPDPCPA-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "BTTRMCQEPDPCPA-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:67044"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C1OC(=O)c2cc(Cl)ccc21"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "O=C1OC(=O)c2cc(Cl)ccc21"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "5-chloro-2-benzofuran-1,3-dione"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C1OC(=O)c2cc(Cl)ccc21"
          ]
        }
      ],
      "attested_by": {
        "O=C1OC(=O)c2cc(Cl)ccc21": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C8H3ClO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3H"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "5-chloro-2-benzofuran-1,3-dione"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C1OC(=O)c2cc(Cl)ccc21"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C8H3ClO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3H": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "5-chloro-2-benzofuran-1,3-dione"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "5-chloro-2-benzofuran-1,3-dione"
        ]
      },
      "attested_by": {
        "5-chloro-2-benzofuran-1,3-dione": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        182.562
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC2=C(C=C1Cl)C(=O)OC2=O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C1OC(=O)c2cc(Cl)ccc21"
          ]
        }
      ],
      "attested_by": {
        "182.562": [
          "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": [
        181.977072
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC2=C(C=C1Cl)C(=O)OC2=O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C1OC(=O)c2cc(Cl)ccc21"
          ]
        }
      ],
      "attested_by": {
        "181.977072": [
          "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=J141.265E",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67044;CAS:118-45-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[118-45-6]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.003.866",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67044;CAS:118-45-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[118-45-6]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=118-45-6",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67044;CAS:118-45-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[118-45-6]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID30151993",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67044;CAS:118-45-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[118-45-6]"
      }
    },
    {
      "@id": "https://en.wikipedia.org/wiki/4-Chlorophthalic_anhydride",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67044;CAS:118-45-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[118-45-6]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/BPI93D0O61",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67044;CAS:118-45-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[118-45-6]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/67044",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67044;CAS:118-45-6"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[118-45-6]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q4637112",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67044;CAS:118-45-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[118-45-6]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "091cfc18-4278-4429-b5ed-952740a407fa",
    "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": [
        "118-45-6"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=118-45-6"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=118-45-6"
        }
      ],
      "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": [
        "204-251-9"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=204-251-9"
      ],
      "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

5-chloro-2-benzofuran-1,3-dione

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard