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(Trifluoromethyl)benzene

fo-d207ab810ed12666

Identity

Type
Neutral molecule
CAS
98-08-8
EC
202-635-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
60 across every transformer

Structure

Structure diagram for (Trifluoromethyl)benzene

What it is used for

1

Roles, not types. A substance bears as many as apply — sulfluramid is an insecticide and an acaricide — and each is a class ChEBI curates, asserted with ChEBI’s own has role. The narrow ones publish the broad ones alongside them, so a substance filed as a herbicide is a pesticide here too. See agricultural chemicals for what the axis is and which classes are published.

Role Definition Evidence
environmental contaminant CHEBI:78298 Any minor or unwanted substance introduced into the environment that can have undesired effects. ChEBI

Alternative labels

16

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string GETTZEONDQJALK-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
IUPAC name chemrof:IUPAC_name (Trifluoromethyl)benzene
Molecular formula chemrof:molecular_formula C7H5F3
Molecular mass chemrof:molecular_mass 146.111
Monoisotopic mass chemrof:monoisotopic_mass 146.03433, 146.034335
SMILES string chemrof:smiles_string FC(F)(F)c1ccccc1

Known URLs

19

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=98-08-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36810 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.396 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2024589 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8038 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL15897 enrich_references.pubchem_identifier_url
gmelin gmelin:3670 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/49R6421K89 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0249032 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.734A enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=55493 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7368 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2338 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/11671431 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20958547 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24267073 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24669762 enrich_references.chebi_xrefs
reaxys reaxys:1906908 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q409755 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
495b7a95-d881-4581-8df2-d05ac5b3c40b Environmental → Air → Aircraft cruise height EF 3.1 kg 2
ae8a7853-1fe0-4771-9bb4-de4e88411921 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
d7ed7894-ea4d-4f4c-bb33-63b1994a55ac Environmental → Air → Indoor EF 3.1 kg 2
6336d1df-708f-4f33-92fd-2d83972852f8 Environmental → Air → Long-term EF 3.1 kg 0
30753408-e5c3-47e3-984d-c1dcc83ecc0e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
85eee39a-35eb-4eea-8398-23df641a63c4 Environmental → Air → Unknown EF 3.1 kg 2
e65bb6d4-06c4-4344-8885-14a953ca2153 Environmental → Ground → Agricultural EF 3.1 kg 2
ca4a1d98-13a1-4dfe-8cb7-322badcf7253 Environmental → Ground → Non-agricultural EF 3.1 kg 2
d30c9e1b-198e-455e-a585-89b70ebdb5ca Environmental → Ground → Unknown EF 3.1 kg 2
c9d5297f-1dd7-4d75-a3de-f86eb7083ad5 Environmental → Water → Long-term EF 3.1 kg 0
36660229-a98f-4313-ba31-48908a4b674e Environmental → Water → Ocean EF 3.1 kg 2
8ce48309-9da4-4a90-885c-5840ff46e70c Environmental → Water → Surface water EF 3.1 kg 2
f8a30ffa-6d95-47fb-ab29-4f1350dd2b42 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (60 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-d207ab810ed12666",
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    {
      "@value": "(Trifluoromethyl)benzene",
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        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
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  ],
  "altLabel": [
    {
      "@value": "1′,1′,1′-Trifluorotoluene",
      "@language": "en",
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      }
    },
    {
      "@value": "alpha,alpha,alpha-trifluorotoluene",
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      }
    },
    {
      "@value": "Benzene, (trifluoromethyl)-",
      "@language": "en",
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    },
    {
      "@value": "Benzenyl fluoride",
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    },
    {
      "@value": "omega-trifluorotoluene",
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