Consensus flow list

Identity

Type
NeutralMolecule
CAS
1671-49-4
EC
430-550-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 1-methyl-4-(methylsulfonyl)-2-nitrobenzene

Alternative labels

8

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string OXBDLEXAVKAJFD-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H9NO4S/c1-6-3-4-7(14(2,12)13)5-8(6)9(10)11/h3-5H,1-2H3
IUPAC name chemrof:IUPAC_name 1-methyl-4-(methylsulfonyl)-2-nitrobenzene
Molecular formula chemrof:molecular_formula C8H9NO4S
Molecular mass chemrof:molecular_mass 215.23
Monoisotopic mass chemrof:monoisotopic_mass 215.025229
SMILES string chemrof:smiles_string Cc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]

Known URLs

7

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=1671-49-4 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.102.887 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.133.796 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID30350742 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.595.742A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/687125 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72495013 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
4a7686de-4c73-44a9-b6b8-874011bb5c50 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
09fd5d3e-20d2-4d31-96f1-a85590dd23ee Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
b0e92e0c-e8a8-4579-8f77-23eb9bfeba2d Environmental → Air → Indoor EF 3.1 kg 4
43de4e35-838f-46a8-8d53-4b450a87623d Environmental → Air → Long-term EF 3.1 kg 0
36481994-1458-49c8-a69a-a917563ee120 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
33b77eb9-2c6b-484f-9afa-ca89d9aee5fe Environmental → Air → Unknown EF 3.1 kg 4
b9d9de92-c33b-4ca1-a34e-4d2e0c4dc0bc Environmental → Ground → Agricultural EF 3.1 kg 4
e27e4536-298d-4ab7-bb03-7458d0b6229a Environmental → Ground → Non-agricultural EF 3.1 kg 4
9cf35094-7ac4-40c0-acd3-aed3fa36fbef Environmental → Ground → Unknown EF 3.1 kg 4
fdb1c4bd-e01f-4093-8b6d-496ae9e3ef70 Environmental → Water → Long-term EF 3.1 kg 0
9bc2881c-238e-49a9-9783-032d58d6d893 Environmental → Water → Ocean EF 3.1 kg 4
4da78008-9caf-482c-b905-1d1329c72d30 Environmental → Water → Surface water EF 3.1 kg 4
d28696ff-2a3c-4236-a654-96e17026eee5 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-ff04071150d85ad6",
  "prefLabel": [
    {
      "@value": "1-methyl-4-(methylsulfonyl)-2-nitrobenzene",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-Methyl-4-methylsulfonyl-2-nitrobenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Nitro-4-methanesulfone toluene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Nitro-4-methylsulfone toluene",
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      }
    },
    {
      "@value": "2-Nitro-4-methylsulfonyltoluene",
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    },
    {
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      }
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    },
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      "@value": "Sulfone, methyl 3-nitro-p-tolyl",
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  "references": [
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}

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