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4,4'-methylene-bis(2-chloroaniline) Dihydrochloride

2D structure
Flow Object IDfo-db4ddcefac1689b3
TypeConsensus
prefLabel
Label Language
4,4'-methylene-bis(2-chloroaniline) Dihydrochloride en
CAS Numbers 64049-29-2
Changes Applied13

Provenance

Field Value
Resolverhybrid_name_cas_v1
Seed SourceEF 3.1
Seed Flow08a91e70-3ddc-11dd-a264-0050c2490048

Properties

Predicate Value
InChIKey XLQJBBWGIDGYQI-UHFFFAOYSA-N, YEPFYODWRQJPHO-UHFFFAOYSA-N
InChI InChI=1S/C13H12Cl2N2.2ClH/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9;;/h1-4,6-7H,5,16-17H2;2*1H
IUPAC name 4,4'-methylene-bis(2-chloroaniline) Dihydrochloride
Molecular formula C13H13Cl3N2, C13H14Cl4N2
Molecular mass 303.62, 340.081
Monoisotopic mass 302.014431, 337.991109
SMILES Cl.Cl.Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl

References

Linked Elementary Flows

UUID Source Unit Context LCIA Factors Consensus Changes
3e4d77a5… EF 3.1 kg Environmental → Air → Aircraft cruise height 2 1
4d9a8790… EF 3.1 kg Environmental → Air → Ground level → Rural (<1000 people/square mile) 0 1
4d9a8790… EF 3.1 kg Environmental → Air → Ground level → Urban (>1000 people/square mile) 2 1
4d9a8790… EF 3.1 kg Environmental → Air → High stack, >150 meters 2 1
4d9a8790… EF 3.1 kg Environmental → Air → Unknown 2 1
ffa08cf0… EF 3.1 kg Environmental → Air → Unknown 2 1
4d9a8790… EF 3.1 kg Environmental → Ground → Agricultural 2 1
4d9a8790… EF 3.1 kg Environmental → Ground → Unknown 2 1
08a91e70… EF 3.1 kg Environmental → Water → Ocean 2 1
4d9a8790… EF 3.1 kg Environmental → Water → Surface water 2 1
4d9a8790… EF 3.1 kg Environmental → Water → Unknown 2 1
▶

Changes Applied
Elementary Flow Field Old Value New Value Comment
08a91e70… cas_match_labels — {"64049-29-2":"exactMatch"} group_key=4,4'-methylene-bis(2-chloroaniline)dihydrochloride||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['pubchem']; cas_sources={'64049-29-2': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-db4ddcefac1689b3: {'64049-29-2': 'exactMatch'}
3e4d77a5… cas_match_labels — {"64049-29-2":"exactMatch"} group_key=4,4'-methylene-bis(2-chloroaniline)dihydrochloride||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['pubchem']; cas_sources={'64049-29-2': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-db4ddcefac1689b3: {'64049-29-2': 'exactMatch'}
4d9a8790… cas_match_labels — {"64049-29-2":"exactMatch"} group_key=4,4'-methylene-bis(2-chloroaniline)dihydrochloride||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['pubchem']; cas_sources={'64049-29-2': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-db4ddcefac1689b3: {'64049-29-2': 'exactMatch'}
4d9a8790… cas_match_labels — {"64049-29-2":"exactMatch"} group_key=4,4'-methylene-bis(2-chloroaniline)dihydrochloride||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['pubchem']; cas_sources={'64049-29-2': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-db4ddcefac1689b3: {'64049-29-2': 'exactMatch'}
4d9a8790… cas_match_labels — {"64049-29-2":"exactMatch"} group_key=4,4'-methylene-bis(2-chloroaniline)dihydrochloride||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['pubchem']; cas_sources={'64049-29-2': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-db4ddcefac1689b3: {'64049-29-2': 'exactMatch'}
4d9a8790… cas_match_labels — {"64049-29-2":"exactMatch"} group_key=4,4'-methylene-bis(2-chloroaniline)dihydrochloride||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['pubchem']; cas_sources={'64049-29-2': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-db4ddcefac1689b3: {'64049-29-2': 'exactMatch'}
4d9a8790… cas_match_labels — {"64049-29-2":"exactMatch"} group_key=4,4'-methylene-bis(2-chloroaniline)dihydrochloride||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['pubchem']; cas_sources={'64049-29-2': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-db4ddcefac1689b3: {'64049-29-2': 'exactMatch'}
4d9a8790… cas_match_labels — {"64049-29-2":"exactMatch"} group_key=4,4'-methylene-bis(2-chloroaniline)dihydrochloride||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['pubchem']; cas_sources={'64049-29-2': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-db4ddcefac1689b3: {'64049-29-2': 'exactMatch'}
4d9a8790… cas_match_labels — {"64049-29-2":"exactMatch"} group_key=4,4'-methylene-bis(2-chloroaniline)dihydrochloride||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['pubchem']; cas_sources={'64049-29-2': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-db4ddcefac1689b3: {'64049-29-2': 'exactMatch'}
4d9a8790… cas_match_labels — {"64049-29-2":"exactMatch"} group_key=4,4'-methylene-bis(2-chloroaniline)dihydrochloride||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['pubchem']; cas_sources={'64049-29-2': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-db4ddcefac1689b3: {'64049-29-2': 'exactMatch'}
4d9a8790… cas_match_labels — {"64049-29-2":"exactMatch"} group_key=4,4'-methylene-bis(2-chloroaniline)dihydrochloride||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['pubchem']; cas_sources={'64049-29-2': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-db4ddcefac1689b3: {'64049-29-2': 'exactMatch'}
4d9a8790… cas_match_labels — {"64049-29-2":"exactMatch"} group_key=4,4'-methylene-bis(2-chloroaniline)dihydrochloride||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['pubchem']; cas_sources={'64049-29-2': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-db4ddcefac1689b3: {'64049-29-2': 'exactMatch'}
ffa08cf0… cas_match_labels — {"64049-29-2":"exactMatch"} group_key=4,4'-methylene-bis(2-chloroaniline)dihydrochloride||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['pubchem']; cas_sources={'64049-29-2': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-db4ddcefac1689b3: {'64049-29-2': 'exactMatch'}

Flow Object JSON

{
  "flow_object_id": "fo-db4ddcefac1689b3",
  "prefLabel": [
    {
      "@value": "4,4'-methylene-bis(2-chloroaniline) Dihydrochloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "prefLabel"
      }
    }
  ],
  "altLabel": [],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C13H13Cl3N2",
        "C13H14Cl4N2"
      ],
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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            "CID:5284426",
            "CID:131856685"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cl.Cl.Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "XLQJBBWGIDGYQI-UHFFFAOYSA-N",
        "YEPFYODWRQJPHO-UHFFFAOYSA-N"
      ],
      "rdfs:label": "InChIKey",
      "provenance": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cl.Cl.Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "Cl.Cl.Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl"
      ],
      "provenance": [
        {
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        },
        {
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          "prov:hadPrimarySource": [
            "Cl.Cl.Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C13H12Cl2N2.2ClH/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9;;/h1-4,6-7H,5,16-17H2;2*1H"
      ],
      "provenance": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cl.Cl.Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "4,4'-methylene-bis(2-chloroaniline) Dihydrochloride"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "4,4'-methylene-bis(2-chloroaniline) Dihydrochloride"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        "303.62",
        "340.081"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N.Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cl.Cl.Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl"
          ]
        }
      ],
      "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": [
        "302.014431",
        "337.991109"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N.Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cl.Cl.Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl"
          ]
        }
      ],
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=64049-29-2",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID0020866",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        "prov:wasDerivedFrom": "pubchem.identifiers[64049-29-2]"
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      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/131856685",
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    {
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "08a91e70-3ddc-11dd-a264-0050c2490048",
    "seed_source": "EF 3.1"
  },
  "classifications": {
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      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=64049-29-2"
      ],
      "skos:exactMatch": [
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        "prov:wasDerivedFrom": "cas_numbers"
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  "origin_qualifier": null,
  "parent_flow_object_id": null
}