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3,4-dichloroaniline

fo-500eb5a6a75a52ab

Identity

Type
Neutral molecule
CAS
95-76-1
EC
202-448-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 3,4-dichloroaniline

Alternative labels

13

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string SDYWXFYBZPNOFX-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
IUPAC name chemrof:IUPAC_name 3,4-dichloroaniline
Molecular formula chemrof:molecular_formula C6H5Cl2N
Molecular mass chemrof:molecular_mass 162.019
Monoisotopic mass chemrof:monoisotopic_mass 160.9799, 160.979905
SMILES string chemrof:smiles_string Nc1ccc(Cl)c(Cl)c1

Known URLs

22

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
beilstein beilstein:636837 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=95-76-1 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16767 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.227 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0144 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7021815 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=247 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1319813 enrich_references.pubchem_identifier_url
gmelin gmelin:602350 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/20KR9WJ4NS enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0246025 enrich_references.pubchem_identifier_url
hts.usitc.gov https://hts.usitc.gov/search?query=2921.42.23.00 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J43.172I enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C02791 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C02791 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=50631 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7257 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1590 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3442 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=019002 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/16169045 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q13427547 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
e2fb52fe-6555-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
4d9a8790-3ddd-11dd-9afc-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
757f0d54-4ce3-478a-85b0-b752e1bdb49c Environmental → Air → Indoor EF 3.1 kg 2
4d9a8790-3ddd-11dd-9afb-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-9afd-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4d9a8790-3ddd-11dd-9afa-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-9af8-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
fe0acd60-3ddc-11dd-a2fc-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
4d9a8790-3ddd-11dd-9af9-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-981d-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-a2fd-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
4d9a8790-3ddd-11dd-9afe-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
4ca3daccc6690057a83fa900a7dce01a6263ad63 Environmental → Water → Unconfined aquifer stepwise algorithm addition kg 0
fe0acd60-3ddc-11dd-a2fb-0050c2490048 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-500eb5a6a75a52ab",
  "prefLabel": [
    {
      "@value": "3,4-dichloroaniline",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-amino-3,4-dichlorobenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3,4-DCA",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3,4-Dichloranilin",
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    },
    {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3,4-dichlorobenzenamine",
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    },
    {
      "@value": "3,4-Dichlorophenylamine",
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    },
    {
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    {
      "@value": "4-Amino-1,2-dichlorobenzene",
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    },
    {
      "@value": "Aniline, 3,4-dichloro-",
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    },
    {
      "@value": "DCA (amine)",
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    },
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      "@value": "LY 004892",
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    },
    {
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