1,3-bis(isocyanatomethyl)benzene

(Benzene-1,3-diyl)dimethyl diisocyanate
1,3-Xylene diisocyanate
1,3-Xylylene diisocyanate
Benzene, 1,3-bis(isocyanatomethyl)-
Isocyanic acid, m-phenylenedimethylene ester
m-Phenylenedimethylene isocyanate
m-XDI
m-Xylylene diisocyanate
ω,ω′-Diisocyanato-1,3-dimethylbenzene

Property	Value
InChI2D key string chemrof:inchi2d_key_string	RTTZISZSHSCFRH-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C10H8N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h1-4H,5-6H2
IUPAC name chemrof:IUPAC_name	1,3-bis(isocyanatomethyl)benzene
Molecular formula chemrof:molecular_formula	C10H8N2O2
Molecular mass chemrof:molecular_mass	188.186
Monoisotopic mass chemrof:monoisotopic_mass	188.058577
SMILES string chemrof:smiles_string	O=C=NCc1cccc(CN=C=O)c1

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=3634-83-1	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.020.776	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID5038919	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/D85XJ1813J	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J54.460D	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/19262	enrich_references.pubchem_compound
wikidata.org	https://www.wikidata.org/wiki/Q27276232	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
e709a0a2-70bd-496a-861f-4539cbf75c07	Environmental → Air → Aircraft cruise height	EF 3.1	kg	4
fda0f028-bc9c-4168-a985-6ae0a461bc27	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	4
7a639993-55a6-444c-8c8c-4a20c4507044	Environmental → Air → Indoor	EF 3.1	kg	4
8afc22bf-ea3a-4ebf-8f85-68bcad5552ae	Environmental → Air → Long-term	EF 3.1	kg	0
adb51828-f63f-4ce8-8abd-74cae4d78623	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	4
cb8e2c01-7b5d-4e1d-9913-692f06224b99	Environmental → Air → Unknown	EF 3.1	kg	4
5be0c69e-6e84-4ed3-9655-f36ecc4608b1	Environmental → Ground → Agricultural	EF 3.1	kg	4
c86b03ec-c2e3-4131-ae1e-a03f32360e90	Environmental → Ground → Non-agricultural	EF 3.1	kg	4
a570b9d4-b312-4e37-8445-76e31812cf2a	Environmental → Ground → Unknown	EF 3.1	kg	4
45551cd5-57ab-48ab-b017-c7ac7a543acc	Environmental → Water → Long-term	EF 3.1	kg	0
b1303105-f995-43e4-b116-43b7e7987c18	Environmental → Water → Ocean	EF 3.1	kg	4
2549a9fa-e948-4666-b9fc-f05defefbfb6	Environmental → Water → Surface water	EF 3.1	kg	4
e80c4ba4-12e3-42b0-ad03-5cdcd9347786	Environmental → Water → Unknown	EF 3.1	kg	4

Everything that changed this substance (54 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-d7bfa6660a8bf413",
  "prefLabel": [
    {
      "@value": "1,3-bis(isocyanatomethyl)benzene",
      "@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": "(Benzene-1,3-diyl)dimethyl diisocyanate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3634-83-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3634-83-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,3-Xylene diisocyanate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3634-83-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3634-83-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,3-Xylylene diisocyanate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3634-83-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3634-83-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzene, 1,3-bis(isocyanatomethyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3634-83-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3634-83-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isocyanic acid, m-phenylenedimethylene ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3634-83-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3634-83-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "m-Phenylenedimethylene isocyanate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3634-83-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3634-83-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "m-XDI",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3634-83-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3634-83-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "m-Xylylene diisocyanate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3634-83-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3634-83-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "ω,ω′-Diisocyanato-1,3-dimethylbenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3634-83-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3634-83-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C10H8N2O2"
      ],
      "attested_by": {
        "C10H8N2O2": [
          "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:19262"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C=NCc1cccc(CN=C=O)c1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "RTTZISZSHSCFRH-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "RTTZISZSHSCFRH-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:19262"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C=NCc1cccc(CN=C=O)c1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "O=C=NCc1cccc(CN=C=O)c1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,3-bis(isocyanatomethyl)benzene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C=NCc1cccc(CN=C=O)c1"
          ]
        }
      ],
      "attested_by": {
        "O=C=NCc1cccc(CN=C=O)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/C10H8N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h1-4H,5-6H2"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,3-bis(isocyanatomethyl)benzene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C=NCc1cccc(CN=C=O)c1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C10H8N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h1-4H,5-6H2": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1,3-bis(isocyanatomethyl)benzene"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1,3-bis(isocyanatomethyl)benzene"
        ]
      },
      "attested_by": {
        "1,3-bis(isocyanatomethyl)benzene": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        188.186
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC(=CC(=C1)CN=C=O)CN=C=O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C=NCc1cccc(CN=C=O)c1"
          ]
        }
      ],
      "attested_by": {
        "188.186": [
          "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": [
        188.058577
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC(=CC(=C1)CN=C=O)CN=C=O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C=NCc1cccc(CN=C=O)c1"
          ]
        }
      ],
      "attested_by": {
        "188.058577": [
          "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=J54.460D",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:19262;CAS:3634-83-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[3634-83-1]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.020.776",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:19262;CAS:3634-83-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[3634-83-1]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=3634-83-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:19262;CAS:3634-83-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[3634-83-1]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID5038919",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:19262;CAS:3634-83-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[3634-83-1]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/D85XJ1813J",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:19262;CAS:3634-83-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[3634-83-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/19262",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:19262;CAS:3634-83-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[3634-83-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27276232",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:19262;CAS:3634-83-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[3634-83-1]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "2549a9fa-e948-4666-b9fc-f05defefbfb6",
    "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": [
        "3634-83-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=3634-83-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=3634-83-1"
        }
      ],
      "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": [
        "222-852-4"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=222-852-4"
      ],
      "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"
  ]
}

1,3-bis(isocyanatomethyl)benzene

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Keyboard