Brightway Flows 1.0
GitHub

1-bromo-2,4-difluorobenzene

fo-ca8a3a9289888300

Identity

Type
Neutral molecule
CAS
348-57-2
EC
206-479-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 1-bromo-2,4-difluorobenzene

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string MGHBDQZXPCTTIH-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H3BrF2/c7-5-2-1-4(8)3-6(5)9/h1-3H
IUPAC name chemrof:IUPAC_name 1-bromo-2,4-difluorobenzene
Molecular formula chemrof:molecular_formula C6H3BrF2
Molecular mass chemrof:molecular_mass 192.99
Monoisotopic mass chemrof:monoisotopic_mass 191.938619
SMILES string chemrof:smiles_string Fc1ccc(Br)c(F)c1

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=348-57-2 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.005.891 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID40188336 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J149.969F enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/67674 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q72454302 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
f14b0d2e-0e98-480d-bd35-ead4d650be63 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
f0025ad5-e563-4f31-bb6a-049c71bae6a7 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
1be443ea-c6fd-423a-a00e-0ffcf4f670b3 Environmental → Air → Indoor EF 3.1 kg 2
89e05495-a1c8-4a1a-98a5-0aa7859326f4 Environmental → Air → Long-term EF 3.1 kg 0
82e51be7-b468-495b-904d-b60539447b44 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
de4e82c8-ee1b-40d9-b4f4-09719e91c7d0 Environmental → Air → Unknown EF 3.1 kg 2
81231c7e-45d5-45da-a601-85c2504a5815 Environmental → Ground → Agricultural EF 3.1 kg 2
c9c391da-ed8f-4472-9597-28c6ca791c90 Environmental → Ground → Non-agricultural EF 3.1 kg 2
5f048bf9-cf1e-4efe-a5b1-c1c021ae2865 Environmental → Ground → Unknown EF 3.1 kg 2
27052587-8d2f-4dab-a6c7-b94bdfb8cfed Environmental → Water → Long-term EF 3.1 kg 0
6ff79062-bbde-421b-8633-a64385c9c16f Environmental → Water → Ocean EF 3.1 kg 2
b46fa11a-5cd7-4a4d-92d6-32ef75d383a7 Environmental → Water → Surface water EF 3.1 kg 2
cee74ac6-06a8-4e52-b4cb-5c528f9ad166 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-ca8a3a9289888300",
  "prefLabel": [
    {
      "@value": "1-bromo-2,4-difluorobenzene",
      "@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-Difluoro-1-bromobenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:348-57-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=348-57-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,4-Difluorobromobenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:348-57-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=348-57-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,4-Difluorophenyl bromide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:348-57-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=348-57-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Bromo-1,3-difluorobenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:348-57-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=348-57-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzene, 1-bromo-2,4-difluoro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:348-57-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=348-57-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C6H3BrF2"
      ],
      "attested_by": {
        "C6H3BrF2": [
          "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:67674"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Fc1ccc(Br)c(F)c1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "MGHBDQZXPCTTIH-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "MGHBDQZXPCTTIH-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:67674"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Fc1ccc(Br)c(F)c1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "Fc1ccc(Br)c(F)c1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1-bromo-2,4-difluorobenzene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Fc1ccc(Br)c(F)c1"
          ]
        }
      ],
      "attested_by": {
        "Fc1ccc(Br)c(F)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/C6H3BrF2/c7-5-2-1-4(8)3-6(5)9/h1-3H"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1-bromo-2,4-difluorobenzene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Fc1ccc(Br)c(F)c1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C6H3BrF2/c7-5-2-1-4(8)3-6(5)9/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": [
        "1-bromo-2,4-difluorobenzene"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1-bromo-2,4-difluorobenzene"
        ]
      },
      "attested_by": {
        "1-bromo-2,4-difluorobenzene": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        192.99
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC(=C(C=C1F)F)Br"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Fc1ccc(Br)c(F)c1"
          ]
        }
      ],
      "attested_by": {
        "192.99": [
          "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": [
        191.938619
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC(=C(C=C1F)F)Br"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Fc1ccc(Br)c(F)c1"
          ]
        }
      ],
      "attested_by": {
        "191.938619": [
          "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=J149.969F",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67674;CAS:348-57-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[348-57-2]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.005.891",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67674;CAS:348-57-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[348-57-2]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=348-57-2",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67674;CAS:348-57-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[348-57-2]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID40188336",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67674;CAS:348-57-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[348-57-2]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/67674",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67674;CAS:348-57-2"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[348-57-2]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q72454302",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67674;CAS:348-57-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[348-57-2]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1be443ea-c6fd-423a-a00e-0ffcf4f670b3",
    "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": [
        "348-57-2"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=348-57-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=348-57-2"
        }
      ],
      "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": [
        "206-479-4"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=206-479-4"
      ],
      "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"
  ]
}

Something wrong here?

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

Keyboard

?
Show or hide this map
/
Focus search
Esc
Close