Consensus flow list

Identity

Type
Neutral molecule
CAS
368-77-4
EC
206-711-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Α,α,α-trifluoro-m-toluonitrile

Alternative labels

7

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string OGOBINRVCUWLGN-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H4F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H
IUPAC name chemrof:IUPAC_name 1-Cyano-3-(trifluoromethyl)benzene
Molecular formula chemrof:molecular_formula C8H4F3N
Molecular mass chemrof:molecular_mass 171.121
Monoisotopic mass chemrof:monoisotopic_mass 171.029584
SMILES string chemrof:smiles_string N#Cc1cccc(C(F)(F)F)c1

Known URLs

9

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=368-77-4 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.006.102 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4022026 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=88314 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL4472512 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/Y7ZD7DK3AY enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J208.236E enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/67783 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27294360 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
8cc1575a-e71f-48bd-a8db-7ef35340e895 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
50a5e3c7-837a-4ed7-94f4-f41b329edd98 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
97e16249-e57b-41e6-977e-1443c3e9324e Environmental → Air → Indoor EF 3.1 kg 2
f2c977e4-3a7a-4241-8793-6a62ddd8305e Environmental → Air → Long-term EF 3.1 kg 0
488b21c0-0504-4c90-8cc6-25c0a356687e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
5f7d7e90-6e51-4c24-b61d-2a4cc60ba3e4 Environmental → Air → Unknown EF 3.1 kg 2
bb183636-2935-445b-a3c7-8df222cbcb3b Environmental → Ground → Agricultural EF 3.1 kg 2
9aa6d2d7-0352-4e5b-b2c1-8b505dff0408 Environmental → Ground → Non-agricultural EF 3.1 kg 2
0228a992-c794-44b8-b43e-1b637be6c784 Environmental → Ground → Unknown EF 3.1 kg 2
857beebb-f1f4-4ebd-bc22-fd6e3cd4eb8a Environmental → Water → Long-term EF 3.1 kg 0
a841ec93-6618-4e2c-80e8-4db7398524a5 Environmental → Water → Ocean EF 3.1 kg 2
f3230a35-982e-4714-9ad5-3cfcaa57682a Environmental → Water → Surface water EF 3.1 kg 2
f952bf69-f961-4f97-958f-bb370eea3a43 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-1310d8f46dd9a42e",
  "prefLabel": [
    {
      "@value": "Α,α,α-trifluoro-m-toluonitrile",
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  ],
  "altLabel": [
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-(Trifluoromethyl)benzonitrile",
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    },
    {
      "@value": "Benzonitrile, 3-(trifluoromethyl)-",
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      }
    },
    {
      "@value": "m-(Trifluoromethyl)benzonitrile",
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      "@value": "m-(Trifluoromethyl)cyanobenzene",
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    },
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      "@value": "m-Tolunitrile, α,α,α-trifluoro-",
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