Consensus flow list

Identity

Type
Neutral molecule
CAS
1126-46-1
EC
214-420-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Methyl 4-chlorobenzoate

Alternative labels

9

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string LXNFVVDCCWUUKC-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H7ClO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
IUPAC name chemrof:IUPAC_name Methyl 4-chlorobenzoate
Molecular formula chemrof:molecular_formula C8H7ClO2
Molecular mass chemrof:molecular_mass 170.595
Monoisotopic mass chemrof:monoisotopic_mass 170.013457
SMILES string chemrof:smiles_string COC(=O)c1ccc(Cl)cc1

Known URLs

8

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=1126-46-1 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.013.110 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5022148 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8366 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/M0U80J80VA enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J47.050C enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/14307 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27283319 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
d312514f-7942-4169-b606-c62aed6ecaef Environmental → Air → Aircraft cruise height EF 3.1 kg 2
42e028d3-f11b-49a4-8090-8658f1e195bf Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
322de648-22db-492c-8f5b-583251749b7b Environmental → Air → Indoor EF 3.1 kg 2
4461b3ea-92a5-4aa0-b41a-477ca6fa2cdd Environmental → Air → Long-term EF 3.1 kg 0
97b1ef12-4419-4241-a673-9136d6fcc149 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
7a2b43ec-4b6d-49c9-8520-1b5d3897dc3d Environmental → Air → Unknown EF 3.1 kg 2
49792eef-829f-4fc3-822c-950fe6aa9d10 Environmental → Ground → Agricultural EF 3.1 kg 2
57b77861-6377-45f9-80bc-2acd0208ea7f Environmental → Ground → Non-agricultural EF 3.1 kg 2
21f68cc3-06c1-4714-bb25-8ce1515bb92b Environmental → Ground → Unknown EF 3.1 kg 2
f2434941-a9b8-4b30-91d6-40f4a81395db Environmental → Water → Long-term EF 3.1 kg 0
340aefd5-b1be-4668-9533-555653a56157 Environmental → Water → Ocean EF 3.1 kg 2
f7351561-69ef-4c91-99e8-5ea9976fd008 Environmental → Water → Surface water EF 3.1 kg 2
4d8fb6bf-651e-4214-b104-1d09d172d5cf Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-e830f90dc50078ac",
  "prefLabel": [
    {
      "@value": "Methyl 4-chlorobenzoate",
      "@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": "4-(Methoxycarbonyl)chlorobenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "CAS:1126-46-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1126-46-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Carbomethoxyphenyl chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1126-46-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1126-46-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Chlorobenzoic acid methyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Chlorophenylcarboxylic acid methyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5-Chloro-2-benzoic acid methyl ester",
      "@language": "en",
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      "provenance": {
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      }
    },
    {
      "@value": "Benzoic acid, 4-chloro-, methyl ester",
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        ],
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      }
    },
    {
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      "@language": "en",
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    },
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      }
    },
    {
      "@value": "p-Chlorobenzoic acid methyl ester",
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}

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