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2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene

fo-9580cd151ba22f5b

Identity

Type
Neutral molecule
CAS
92878-95-0
EC
618-883-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string JHFBALWBVABSLF-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H12ClNO4/c1-15-9-4-3-8(12(13)14)7-10(9)16-6-2-5-11/h3-4,7H,2,5-6H2,1H3
IUPAC name chemrof:IUPAC_name 2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene
Molecular formula chemrof:molecular_formula C10H12ClNO4
Molecular mass chemrof:molecular_mass 245.662
Monoisotopic mass chemrof:monoisotopic_mass 245.045486
SMILES string chemrof:smiles_string COc1ccc([N+](=O)[O-])cc1OCCCCl

Known URLs

6

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=92878-95-0 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.127.374 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID00535665 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/JT24UKT3NF enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/13300180 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q72457981 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
22403474-9438-4220-883f-5de8fe57116b Environmental → Air → Aircraft cruise height EF 3.1 kg 2
67e42d56-e9cd-4e2f-9a52-e86c33a5bef3 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
bd4e7105-832e-4752-8161-c973022dc478 Environmental → Air → Indoor EF 3.1 kg 2
9f88e335-f754-406b-9e9a-288e7a369842 Environmental → Air → Long-term EF 3.1 kg 0
b76076d3-76b1-4090-b675-72dd7bf0d83e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
9f7271e9-0843-4c9e-8908-5b90652ea331 Environmental → Air → Unknown EF 3.1 kg 2
721c66f2-ade0-45e3-931f-f103b02a2038 Environmental → Ground → Agricultural EF 3.1 kg 2
a3b52840-0147-494d-9faf-d58edb1f655b Environmental → Ground → Non-agricultural EF 3.1 kg 2
060f6548-8bdc-475c-b59f-26897f75a861 Environmental → Ground → Unknown EF 3.1 kg 2
5230126f-e13c-4adb-a737-6f1a1b0ee72f Environmental → Water → Long-term EF 3.1 kg 0
7717c4eb-cc31-42f4-b3cd-9fe55daee9f6 Environmental → Water → Ocean EF 3.1 kg 2
964f45a1-4929-4fc3-a322-116d11d69a81 Environmental → Water → Surface water EF 3.1 kg 2
b7029bff-b553-411e-a41a-687f5ac24d89 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-9580cd151ba22f5b",
  "prefLabel": [
    {
      "@value": "2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-(2-Methoxy-5-nitrophenoxy)-3-chloropropane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzene, 2-(3-chloropropoxy)-1-methoxy-4-nitro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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  ],
  "properties": {
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      "@value": [
        "C10H12ClNO4"
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      },
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        },
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      ],
      "attested_by": {
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    "https://w3id.org/chemrof/inchi2d_string": {
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "rdfs:label": "IUPAC name",
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        ]
      },
      "attested_by": {
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
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          ]
        },
        {
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          ]
        }
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      "attested_by": {
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      },
      "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": [
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      ],
      "provenance": [
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          ]
        },
        {
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          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "245.045486": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.127.374",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
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    {
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "060f6548-8bdc-475c-b59f-26897f75a861",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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      }
    }
  },
  "classifications": {
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        "92878-95-0"
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      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=92878-95-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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