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4-methyl-1,3-benzenediamine Dihydrochloride

fo-4e03451790500c76

Identity

Type
Molecular complex
CAS
636-23-7
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 4-methyl-1,3-benzenediamine Dihydrochloride

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string FSSFFQIVJQERFY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H10N2.2ClH/c1-5-2-3-6(8)4-7(5)9;;/h2-4H,8-9H2,1H3;2*1H
IUPAC name chemrof:IUPAC_name 4-methyl-1,3-benzenediamine Dihydrochloride
Molecular formula chemrof:molecular_formula C7H12Cl2N2
Molecular mass chemrof:molecular_mass 195.093
Monoisotopic mass chemrof:monoisotopic_mass 194.037754
SMILES string chemrof:smiles_string Cc1ccc(N)cc1N.Cl.Cl

Known URLs

5

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=636-23-7 enrich_references.consensus_cas_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9020403 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/333A82EQ74 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/71557 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q81983609 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
172a8bc6-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
fe0acd60-3ddc-11dd-ace1-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
7999ecbc-2d9d-4c8f-a230-86bf30a184f2 Environmental → Air → Indoor EF 3.1 kg 2
fe0acd60-3ddc-11dd-ace0-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-ace2-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
fe0acd60-3ddc-11dd-acdf-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
08a91e70-3ddc-11dd-9a02-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
fe0acd60-3ddc-11dd-ace6-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
08a91e70-3ddc-11dd-9a03-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
fe0acd60-3ddc-11dd-ace4-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-ace7-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
fe0acd60-3ddc-11dd-ace3-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
971e98ad2041ef49a2d97a5da31f3bd8ab2f608f Environmental → Water → Unconfined aquifer stepwise algorithm addition kg 0
fe0acd60-3ddc-11dd-ace5-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-4e03451790500c76",
  "prefLabel": [
    {
      "@value": "4-methyl-1,3-benzenediamine Dihydrochloride",
      "@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": "1,3-Benzenediamine, 4-methyl-, dihydrochloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=636-23-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,3-Benzenediamine, 4-methyl-, hydrochloride (1:2)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=636-23-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,4-Diaminotoluene dihydrochloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,4-Tolylenediamine dihydrochloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Toluene-2,4-diamine, dihydrochloride",
      "@language": "en",
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      "provenance": {
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      }
    },
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      "@value": "Toluene, 2,4-diamino-, dihydrochloride",
      "@language": "en",
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      "provenance": [
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      ]
    },
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      ],
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          "rdkit_post_consensus"
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      "provenance": [
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    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
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      ],
      "provenance": [
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          ]
        },
        {
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          ]
        }
      ],
      "attested_by": {
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    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
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      ],
      "provenance": [
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          "prov:hadPrimarySource": [
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      ],
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      ],
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        "prov:wasAttributedTo": "consensus-flow-list",
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=C(C=C(C=C1)N)N.Cl.Cl"
          ]
        },
        {
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          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "195.093": [
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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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      ],
      "attested_by": {
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        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
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  },
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    },
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        "prov:wasDerivedFrom": "pubchem.identifiers[636-23-7]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/333A82EQ74",
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        "prov:wasDerivedFrom": "pubchem.identifiers[636-23-7]"
      }
    },
    {
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      }
    },
    {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[636-23-7]"
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    }
  ],
  "created_from": {
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    "seed_uuid": "08a91e70-3ddc-11dd-9a02-0050c2490048",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_neutral",
      "reason": "",
      "types": [
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      ],
      "provenance": {
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        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_neutral"
      }
    }
  },
  "classifications": {
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        "636-23-7"
      ],
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      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      ],
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
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  ]
}

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