Consensus flow list

Identity

Type
Neutral molecule
CAS
31027-31-3
EC
250-439-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for P-isopropylphenyl Isocyanate

Alternative labels

9

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string PJVRNNRZWASOIT-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H11NO/c1-8(2)9-3-5-10(6-4-9)11-7-12/h3-6,8H,1-2H3
IUPAC name chemrof:IUPAC_name 1-Isocyanato-4-(1-methylethyl)benzene
Molecular formula chemrof:molecular_formula C10H11NO
Molecular mass chemrof:molecular_mass 161.204
Monoisotopic mass chemrof:monoisotopic_mass 161.084064
SMILES string chemrof:smiles_string CC(C)c1ccc(N=C=O)cc1

Known URLs

7

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=31027-31-3 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.045.840 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID40184999 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/2R77N4F85Q enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J287.432F enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/94416 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q55524624 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
36af883b-bafc-4f61-b40d-9cc3e39eab92 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
d551ece2-462e-46b9-9454-e1ed5b7c4016 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
7f3fc269-8ce2-4267-a000-3d146ada10a2 Environmental → Air → Indoor EF 3.1 kg 2
42fce263-0d63-4caf-b62d-739a0b13d122 Environmental → Air → Long-term EF 3.1 kg 0
bc1e4fd1-72f3-4291-94a0-82234354121b Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
2e8f66c6-61ef-4370-b596-6eeafe0c7895 Environmental → Air → Unknown EF 3.1 kg 2
bd387143-d214-48e8-9727-00b1d77268cb Environmental → Ground → Agricultural EF 3.1 kg 2
1a804ff3-0c93-40f5-acbf-352f5a3e2ecb Environmental → Ground → Non-agricultural EF 3.1 kg 2
5d6845bd-1b11-4de8-bfde-22a39b2adaa1 Environmental → Ground → Unknown EF 3.1 kg 2
9d9c2690-4127-4fd8-b5e9-f713c32e060b Environmental → Water → Long-term EF 3.1 kg 0
ad426bcf-0ffa-41d4-be64-fcd9586e89b1 Environmental → Water → Ocean EF 3.1 kg 2
ce0675d2-8f8e-4b35-8630-0edb9c0cf2fe Environmental → Water → Surface water EF 3.1 kg 2
6ba22d5d-7bd4-406a-bde0-9207ea46478a Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-54df4b2e42857ffb",
  "prefLabel": [
    {
      "@value": "P-isopropylphenyl Isocyanate",
      "@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-Isocyanato-4-(1-methylethyl)benzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=31027-31-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Isocyanato-4-(propan-2-yl)benzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:31027-31-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=31027-31-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Isocyanato-4-isopropylbenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Isocyanato-4-propan-2-ylbenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-(1-Methylethyl)phenylisocyanate",
      "@language": "en",
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      "provenance": {
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        ],
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      }
    },
    {
      "@value": "4-Isopropylphenyl isocyanate",
      "@language": "en",
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        ],
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      }
    },
    {
      "@value": "Benzene, 1-isocyanato-4-(1-methylethyl)-",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isocyanic acid, p-isopropylphenyl ester",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "p-Cumenyl isocyanate",
      "@language": "en",
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      "provenance": {
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  },
  "references": [
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}

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