Consensus flow list

Identity

Type
Neutral molecule
CAS
29797-40-8
EC
249-854-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for Mixture Of 2,4-dichloro-1-methylbenzene; 1,4-dichloro-2-methylbenzene; 1,2-dichloro-4-methylbenzene; 1,2-dichloro-3-methylbenzene; 1,3-dichloro-2-methylbenzene

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string CAHQGWAXKLQREW-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H6Cl2/c8-7(9)6-4-2-1-3-5-6/h1-5,7H
IUPAC name chemrof:IUPAC_name Benzene, dichloromethyl-
Molecular formula chemrof:molecular_formula C7H6Cl2
Molecular mass chemrof:molecular_mass 161.031
Monoisotopic mass chemrof:monoisotopic_mass 159.984656
SMILES string chemrof:smiles_string ClC(Cl)c1ccccc1

Known URLs

1

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=29797-40-8 enrich_references.consensus_cas_link

Elementary flows

13
Flow Context Source Unit CFs
2d54b75b-2baf-492d-b79a-e409991f0e81 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
1ff1b4fa-b4ab-4ce5-8980-27299643c658 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
ecaf2d3e-eb64-49cf-8ebe-456d51bccbfd Environmental → Air → Indoor EF 3.1 kg 2
ec450640-f862-40e8-b2bf-a0dd589ae048 Environmental → Air → Long-term EF 3.1 kg 0
25a4d39b-f377-453c-b4de-e1d206586eda Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
c9fb7dda-8cf2-4de1-8804-1941c86c1957 Environmental → Air → Unknown EF 3.1 kg 2
22e7cf9e-791d-48cd-af92-df55b3021470 Environmental → Ground → Agricultural EF 3.1 kg 2
299223f3-11c0-4f4b-ac99-438ff88b1b1d Environmental → Ground → Non-agricultural EF 3.1 kg 2
1d5c575e-8f3f-43fe-ab6f-dadb5034d4d3 Environmental → Ground → Unknown EF 3.1 kg 2
329cacb2-cf8b-4e01-b99e-9aae58410560 Environmental → Water → Long-term EF 3.1 kg 0
3ba44abc-8207-442c-8b77-b5111c46f91f Environmental → Water → Ocean EF 3.1 kg 2
35892465-9c2b-481d-8a4a-80e294483fa3 Environmental → Water → Surface water EF 3.1 kg 2
07f0fdf8-0790-4070-b22f-97144063bd96 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-845c2fdedc750ffb",
  "prefLabel": [
    {
      "@value": "Mixture Of 2,4-dichloro-1-methylbenzene; 1,4-dichloro-2-methylbenzene; 1,2-dichloro-4-methylbenzene; 1,2-dichloro-3-methylbenzene; 1,3-dichloro-2-methylbenzene",
      "@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": "Dichlorotoluene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:29797-40-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=29797-40-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Toluene, ar,ar′-dichloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:29797-40-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=29797-40-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Benzene, dichloromethyl-"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Benzene, dichloromethyl-"
        ]
      },
      "attested_by": {
        "Benzene, dichloromethyl-": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "ClC(Cl)c1ccccc1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Benzene, dichloromethyl-"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "ClC(Cl)c1ccccc1"
          ]
        }
      ],
      "attested_by": {
        "ClC(Cl)c1ccccc1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C7H6Cl2/c8-7(9)6-4-2-1-3-5-6/h1-5,7H"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Benzene, dichloromethyl-"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "ClC(Cl)c1ccccc1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C7H6Cl2/c8-7(9)6-4-2-1-3-5-6/h1-5,7H": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "rdfs:label": "InChIKey",
      "@value": [
        "CAHQGWAXKLQREW-UHFFFAOYSA-N"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "ClC(Cl)c1ccccc1"
        ]
      },
      "attested_by": {
        "CAHQGWAXKLQREW-UHFFFAOYSA-N": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "rdfs:label": "Molecular formula",
      "@value": [
        "C7H6Cl2"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "ClC(Cl)c1ccccc1"
        ]
      },
      "attested_by": {
        "C7H6Cl2": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        161.031
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "ClC(Cl)c1ccccc1"
        ]
      },
      "attested_by": {
        "161.031": [
          "rdkit_post_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": [
        159.984656
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "ClC(Cl)c1ccccc1"
        ]
      },
      "attested_by": {
        "159.984656": [
          "rdkit_post_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=29797-40-8",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "29797-40-8"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "07f0fdf8-0790-4070-b22f-97144063bd96",
    "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": [
        "29797-40-8"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=29797-40-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=29797-40-8"
        }
      ],
      "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": [
        "249-854-8"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=249-854-8"
      ],
      "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"
  ]
}

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