Consensus flow list

Identity

Type
NeutralMolecule
CAS
91-97-4
EC
202-112-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 1-isocyanato-4-(4-isocyanato-3-methyl-phenyl)-2-methyl-benzene

Alternative labels

18

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string ICLCCFKUSALICQ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C16H12N2O2/c1-11-7-13(3-5-15(11)17-9-19)14-4-6-16(18-10-20)12(2)8-14/h3-8H,1-2H3
IUPAC name chemrof:IUPAC_name 1-isocyanato-4-(4-isocyanato-3-methyl-phenyl)-2-methyl-benzene
Molecular formula chemrof:molecular_formula C16H12N2O2
Molecular mass chemrof:molecular_mass 264.284
Monoisotopic mass chemrof:monoisotopic_mass 264.089878
SMILES string chemrof:smiles_string Cc1cc(-c2ccc(N=C=O)c(C)c2)ccc1N=C=O

Known URLs

10

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=91-97-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.921 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7041463 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=9599 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9L950NB0HN enrich_references.pubchem_identifier_url
hts.usitc.gov https://hts.usitc.gov/search?query=2929.10.20.00 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J41.830G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7072 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2206 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27272702 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
7a560199-8be9-4ca3-8caf-34a281ccab30 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
807920c8-e056-4168-8172-da1272740e5a Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
94686380-ef5e-4664-8250-8e86fab4ac73 Environmental → Air → Indoor EF 3.1 kg 4
a8165c4e-f14b-454f-9811-10adf8977c77 Environmental → Air → Long-term EF 3.1 kg 0
a5f2038d-8658-43eb-8590-6f1dfe995983 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
ba1a4bce-3c35-400d-9ff5-a0b695e96f84 Environmental → Air → Unknown EF 3.1 kg 4
f981098c-a918-41e1-8c26-ad834fc69b59 Environmental → Ground → Agricultural EF 3.1 kg 4
cc9d27a3-3cf2-4b73-93d8-ae5213b5effe Environmental → Ground → Non-agricultural EF 3.1 kg 4
87e306e9-078f-4cf5-969a-89f732ef10c4 Environmental → Ground → Unknown EF 3.1 kg 4
bf2fab74-43ef-4ff2-a1a0-41883afc6fdc Environmental → Water → Long-term EF 3.1 kg 0
4a4c26c4-c353-49a6-bf1a-0789a0e206cc Environmental → Water → Ocean EF 3.1 kg 4
e5eeafe9-8da4-424f-a903-e3d773429baf Environmental → Water → Surface water EF 3.1 kg 4
7aff86d7-98b5-4df9-9d74-f5b666440e29 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-b81b69a84d1fd304",
  "prefLabel": [
    {
      "@value": "1-isocyanato-4-(4-isocyanato-3-methyl-phenyl)-2-methyl-benzene",
      "@language": "en",
      "@lang": "en",
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,1′-Biphenyl, 4,4′-diisocyanato-3,3′-dimethyl-",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene",
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      }
    },
    {
      "@value": "3,3′-Bitolylene-4,4′-diisocyanate",
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      }
    },
    {
      "@value": "3,3′-Dimethyl-4,4′-biphenylene diisocyanate",
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    {
      "@value": "3,3′-Dimethyl-4,4′-biphenylene isocyanate",
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    {
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    },
    {
      "@value": "3,3′-Dimethyl-4,4′-diisocyanatobiphenyl",
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      "@value": "4,4′-Diisocyanato-3,3′-bitolyl",
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    {
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    {
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    {
      "@value": "Bitolylene diisocyanate",
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    },
    {
      "@value": "Isocyanic acid, 3,3′-dimethyl-4,4′-biphenylylene ester",
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          "https://commonchemistry.cas.org/detail?cas_rn=91-97-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "o-Tolidine diisocyanate",
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    },
    {
      "@value": "TODI",
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