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3-(4-fluorophenyl)-2-methylpropionylchloride

fo-29866131859c7257

Identity

Type
Neutral molecule
CAS
1017183-70-8
EC
426-370-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 3-(4-fluorophenyl)-2-methylpropionylchloride

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string HJOAOPVBPDCOFZ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H10ClFO/c1-7(10(11)13)6-8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3
IUPAC name chemrof:IUPAC_name 3-(4-fluorophenyl)-2-methylpropionylchloride
Molecular formula chemrof:molecular_formula C10H10ClFO
Molecular mass chemrof:molecular_mass 200.64
Monoisotopic mass chemrof:monoisotopic_mass 200.040421
SMILES string chemrof:smiles_string CC(Cc1ccc(F)cc1)C(=O)Cl

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=1017183-70-8 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.102.483 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID30893609 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/24264941 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q81987707 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
f883f94b-5096-42d0-ae00-8f9b74fb1170 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
65430837-a856-4a0b-9d98-4a5b8dd1059e Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
a37ec79e-8585-4d16-b42e-7012b8e87bb9 Environmental → Air → Indoor EF 3.1 kg 4
53644fa4-9ebb-4361-b18f-880523bc68fe Environmental → Air → Long-term EF 3.1 kg 0
4da29eb4-4e18-425d-945a-d1632fff9857 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
a0c27f33-c1ac-41c1-a679-3b0df5e7c028 Environmental → Air → Unknown EF 3.1 kg 4
4d597e65-074d-40e9-8a19-bbb113307a21 Environmental → Ground → Agricultural EF 3.1 kg 4
52757a06-499d-4d3a-b8ad-21ee04c7df33 Environmental → Ground → Non-agricultural EF 3.1 kg 4
f365f4e7-07ae-476a-89d3-dbc8392940f7 Environmental → Ground → Unknown EF 3.1 kg 4
b803d668-2cc1-4851-9399-342af6f14736 Environmental → Water → Long-term EF 3.1 kg 0
f058d034-db81-4188-be64-dccc42f84c2a Environmental → Water → Ocean EF 3.1 kg 4
f9075ac8-fd4b-48a8-a0e0-04013c9f2ebc Environmental → Water → Surface water EF 3.1 kg 4
651266cd-7d47-485f-9dba-a93d03e68ecb Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-29866131859c7257",
  "prefLabel": [
    {
      "@value": "3-(4-fluorophenyl)-2-methylpropionylchloride",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "4-Fluoro-α-methylbenzenepropanoyl chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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      }
    },
    {
      "@value": "Benzenepropanoyl chloride, 4-fluoro-α-methyl-",
      "@language": "en",
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  "properties": {
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      "attested_by": {
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    },
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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        },
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          ]
        }
      ],
      "attested_by": {
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          "rdkit_post_consensus",
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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",
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      "provenance": [
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        },
        {
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          "prov:hadPrimarySource": [
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        }
      ],
      "attested_by": {
        "200.040421": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
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  },
  "references": [
    {
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      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "4d597e65-074d-40e9-8a19-bbb113307a21",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      "provenance": {
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  },
  "classifications": {
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      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=1017183-70-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      "provenance": {
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        "prov:wasDerivedFrom": "ec_numbers"
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  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
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  "@type": [
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  ]
}

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