Brightway Flows 1.0
GitHub

1-butoxy-2,3-difluorobenzene

fo-6b81e5168bd9874a

Identity

Type
Neutral molecule
CAS
136239-66-2
EC
446-810-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 1-butoxy-2,3-difluorobenzene

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string HYDIPEHDSUNHPA-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H12F2O/c1-2-3-7-13-9-6-4-5-8(11)10(9)12/h4-6H,2-3,7H2,1H3
IUPAC name chemrof:IUPAC_name 1-butoxy-2,3-difluorobenzene
Molecular formula chemrof:molecular_formula C10H12F2O
Molecular mass chemrof:molecular_mass 186.201
Monoisotopic mass chemrof:monoisotopic_mass 186.085621
SMILES string chemrof:smiles_string CCCCOc1cccc(F)c1F

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=136239-66-2 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.104.082 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.129.838 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID70382365 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/2782939 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q72513935 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
48983a71-7d06-4fb9-87e8-fe0eabb73d8f Environmental → Air → Aircraft cruise height EF 3.1 kg 2
48161136-b846-4acb-8484-8546f296c207 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
8e6fb26e-5625-455b-a011-c1245db68285 Environmental → Air → Indoor EF 3.1 kg 2
87294b7d-5040-4c31-b9a0-271d07d058f8 Environmental → Air → Long-term EF 3.1 kg 0
7cdc19d5-a1ad-4071-8216-4f68f8c56457 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
3580f7d1-95b6-46ad-bde9-d10689017adc Environmental → Air → Unknown EF 3.1 kg 2
bf467543-9af4-430c-8478-323f64c439bd Environmental → Ground → Agricultural EF 3.1 kg 2
e43d1a1a-8689-45c3-b07c-ff1f17f96830 Environmental → Ground → Non-agricultural EF 3.1 kg 2
0a613d8e-51a2-4977-aa94-2cb4e7450af8 Environmental → Ground → Unknown EF 3.1 kg 2
297c6399-5d48-4249-8ebc-98907f08efab Environmental → Water → Long-term EF 3.1 kg 0
7343e9f4-9fee-463c-9a0d-79bb1e30adc0 Environmental → Water → Ocean EF 3.1 kg 2
a6c9f622-463b-4806-8cc0-8187a586d74f Environmental → Water → Surface water EF 3.1 kg 2
f0a58a70-6c0b-45b1-8328-9e43505a6efb 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-6b81e5168bd9874a",
  "prefLabel": [
    {
      "@value": "1-butoxy-2,3-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": "3-Butoxy-1,2-difluorobenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:136239-66-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=136239-66-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzene, 1-butoxy-2,3-difluoro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:136239-66-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=136239-66-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C10H12F2O"
      ],
      "attested_by": {
        "C10H12F2O": [
          "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:2782939"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOc1cccc(F)c1F"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "HYDIPEHDSUNHPA-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "HYDIPEHDSUNHPA-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:2782939"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOc1cccc(F)c1F"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCOc1cccc(F)c1F"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1-butoxy-2,3-difluorobenzene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOc1cccc(F)c1F"
          ]
        }
      ],
      "attested_by": {
        "CCCCOc1cccc(F)c1F": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C10H12F2O/c1-2-3-7-13-9-6-4-5-8(11)10(9)12/h4-6H,2-3,7H2,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1-butoxy-2,3-difluorobenzene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOc1cccc(F)c1F"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C10H12F2O/c1-2-3-7-13-9-6-4-5-8(11)10(9)12/h4-6H,2-3,7H2,1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1-butoxy-2,3-difluorobenzene"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1-butoxy-2,3-difluorobenzene"
        ]
      },
      "attested_by": {
        "1-butoxy-2,3-difluorobenzene": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        186.201
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOC1=C(C(=CC=C1)F)F"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOc1cccc(F)c1F"
          ]
        }
      ],
      "attested_by": {
        "186.201": [
          "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": [
        186.085621
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOC1=C(C(=CC=C1)F)F"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOc1cccc(F)c1F"
          ]
        }
      ],
      "attested_by": {
        "186.085621": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.104.082",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:2782939;CAS:136239-66-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[136239-66-2]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.129.838",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:2782939;CAS:136239-66-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[136239-66-2]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=136239-66-2",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:2782939;CAS:136239-66-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[136239-66-2]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID70382365",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:2782939;CAS:136239-66-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[136239-66-2]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/2782939",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:2782939;CAS:136239-66-2"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[136239-66-2]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q72513935",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:2782939;CAS:136239-66-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[136239-66-2]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0a613d8e-51a2-4977-aa94-2cb4e7450af8",
    "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": [
        "136239-66-2"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=136239-66-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=136239-66-2"
        }
      ],
      "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": [
        "446-810-1"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=446-810-1"
      ],
      "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