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2,4-dichloro-1-isocyanatobenzene

fo-0ade24a83923889b

Identity

Type
Neutral molecule
CAS
2612-57-9
EC
220-040-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 2,4-dichloro-1-isocyanatobenzene

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string OLBJNSPBWLCTOT-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H3Cl2NO/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
IUPAC name chemrof:IUPAC_name 2,4-dichloro-1-isocyanatobenzene
Molecular formula chemrof:molecular_formula C7H3Cl2NO
Molecular mass chemrof:molecular_mass 188.013
Monoisotopic mass chemrof:monoisotopic_mass 186.959169
SMILES string chemrof:smiles_string O=C=Nc1ccc(Cl)cc1Cl

Known URLs

6

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=2612-57-9 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.018.220 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9074563 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J192.118E enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/75789 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q72467503 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
fd1e44e7-13e7-4546-992f-a94180a70202 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
31059563-4165-40cc-8aa2-603bd7e1eeda Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
4f2a6510-1ef0-4a63-a93c-ac605a52f619 Environmental → Air → Indoor EF 3.1 kg 2
8335067f-6634-4bae-9a5b-995d1456b080 Environmental → Air → Long-term EF 3.1 kg 0
b75292e2-2a98-4380-8f8a-1d9e14aeaf79 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
61e87785-61a7-434b-a652-edbe5d97a469 Environmental → Air → Unknown EF 3.1 kg 2
a89d8107-2b67-4f6b-81aa-fea9c607c6b3 Environmental → Ground → Agricultural EF 3.1 kg 2
be2fb738-6d8d-479d-a28f-cd89b2be9d1c Environmental → Ground → Non-agricultural EF 3.1 kg 2
959f0f07-ee27-466b-8954-889662441ad7 Environmental → Ground → Unknown EF 3.1 kg 2
1f126059-09d2-49f9-a858-1a9e72ebebeb Environmental → Water → Long-term EF 3.1 kg 0
834578e6-d50d-4e16-9b1d-16d5652337e4 Environmental → Water → Ocean EF 3.1 kg 2
c9e4301e-5a62-4efc-af7b-180cccf738dc Environmental → Water → Surface water EF 3.1 kg 2
d8bf907f-1031-4be3-ae92-b8828b563519 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-0ade24a83923889b",
  "prefLabel": [
    {
      "@value": "2,4-dichloro-1-isocyanatobenzene",
      "@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": "2,4-Dichlorophenyl isocyanate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2612-57-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzene, 2,4-dichloro-1-isocyanato-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2612-57-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isocyanic acid, 2,4-dichlorophenyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=2612-57-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@value": [
        "C7H3Cl2NO"
      ],
      "attested_by": {
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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    },
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        "OLBJNSPBWLCTOT-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      "rdfs:label": "InChIKey",
      "provenance": [
        {
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
      "@value": [
        "O=C=Nc1ccc(Cl)cc1Cl"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          ]
        },
        {
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          "prov:hadPrimarySource": [
            "O=C=Nc1ccc(Cl)cc1Cl"
          ]
        }
      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
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      ],
      "provenance": [
        {
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C=Nc1ccc(Cl)cc1Cl"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C7H3Cl2NO/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H": [
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2,4-dichloro-1-isocyanatobenzene"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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      },
      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
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      ],
      "provenance": [
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          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC(=C(C=C1Cl)Cl)N=C=O"
          ]
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
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        ]
      },
      "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": [
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      ],
      "provenance": [
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          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
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          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "186.959169": [
          "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=J192.118E",
      "provenance": {
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        "prov:hadPrimarySource": [
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    {
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    },
    {
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        "prov:wasDerivedFrom": "pubchem.identifiers[2612-57-9]"
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    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1f126059-09d2-49f9-a858-1a9e72ebebeb",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
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      "@value": [
        "2612-57-9"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=2612-57-9"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
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        }
      ],
      "provenance": {
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    "http://semanticscience.org/resource/CHEMINF_000447": {
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      ],
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        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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