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2-chloro-5-isocyanato-benzoic Acid 1-allyloxycarbonyl-1-methyl-ethyl Ester

fo-a6288aa21b34910e

Identity

Type
Neutral molecule
CAS
204918-22-9
EC
695-953-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2-chloro-5-isocyanato-benzoic Acid 1-allyloxycarbonyl-1-methyl-ethyl Ester

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string PKFZJUHXBJIMRW-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C15H14ClNO5/c1-4-7-21-14(20)15(2,3)22-13(19)11-8-10(17-9-18)5-6-12(11)16/h4-6,8H,1,7H2,2-3H3
IUPAC name chemrof:IUPAC_name 2-chloro-5-isocyanato-benzoic Acid 1-allyloxycarbonyl-1-methyl-ethyl Ester
Molecular formula chemrof:molecular_formula C15H14ClNO5
Molecular mass chemrof:molecular_mass 323.732
Monoisotopic mass chemrof:monoisotopic_mass 323.05605
SMILES string chemrof:smiles_string C=CCOC(=O)C(C)(C)OC(=O)c1cc(N=C=O)ccc1Cl

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=204918-22-9 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.224.841 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID701031504 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/10936216 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q126673399 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
da8f779f-4776-49b5-a787-1f1bce4d9dc1 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
f4809cf1-784f-4bc2-8d4f-748997978f38 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
49dd5666-df9a-4263-a0fa-0e862d37ba6c Environmental → Air → Indoor EF 3.1 kg 2
4575d0d3-204b-473e-bb6f-336ea45e787d Environmental → Air → Long-term EF 3.1 kg 0
839d3154-99dd-4296-8e2a-da56a7f20950 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
1bba39f9-ded9-4805-b25c-f261b2506d5a Environmental → Air → Unknown EF 3.1 kg 2
75060544-e334-49aa-a3d8-d0c31c2f84d2 Environmental → Ground → Agricultural EF 3.1 kg 2
9f2abde5-65a8-4f6f-858e-ec391923afda Environmental → Ground → Non-agricultural EF 3.1 kg 2
1454ce93-71a5-46c9-8b9c-065a7f44b6f3 Environmental → Ground → Unknown EF 3.1 kg 2
bc2656a8-23b4-4044-be6f-4aa26e800a45 Environmental → Water → Long-term EF 3.1 kg 0
a4a46f32-3993-41f2-9a76-b51cd7a228e7 Environmental → Water → Ocean EF 3.1 kg 2
0c5353fc-b630-4cd9-ad9b-e3aed6a75426 Environmental → Water → Surface water EF 3.1 kg 2
c1875cf0-7fa5-4f7b-a922-8c2ed01d9f8e 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-a6288aa21b34910e",
  "prefLabel": [
    {
      "@value": "2-chloro-5-isocyanato-benzoic Acid 1-allyloxycarbonyl-1-methyl-ethyl Ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,1-Dimethyl-2-oxo-2-(2-propen-1-yloxy)ethyl 2-chloro-5-isocyanatobenzoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=204918-22-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5-Isocyanato-2-chlorobenzoic acid 1-allyloxycarbonyl-1-methylethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzoic acid, 2-chloro-5-isocyanato-, 1,1-dimethyl-2-oxo-2-(2-propen-1-yloxy)ethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzoic acid, 2-chloro-5-isocyanato-, 1,1-dimethyl-2-oxo-2-(2-propenyloxy)ethyl ester",
      "@language": "en",
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      "provenance": {
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        },
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    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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}

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