Consensus flow list

Identity

Type
NeutralMolecule
CAS
2778-42-9
EC
220-474-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 1,3-bis(1-isocyanato-1-methylethyl)benzene

Alternative labels

20

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string AZYRZNIYJDKRHO-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C14H16N2O2/c1-13(2,15-9-17)11-6-5-7-12(8-11)14(3,4)16-10-18/h5-8H,1-4H3
IUPAC name chemrof:IUPAC_name 1,3-bis(1-isocyanato-1-methylethyl)benzene
Molecular formula chemrof:molecular_formula C14H16N2O2
Molecular mass chemrof:molecular_mass 244.294
Monoisotopic mass chemrof:monoisotopic_mass 244.121178
SMILES string chemrof:smiles_string CC(C)(N=C=O)c1cccc(C(C)(C)N=C=O)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=157299-02-0 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=2778-42-9 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.018.614 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4027498 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3183020 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/YMD74QL0TC enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J93.726F enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/17719 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27294591 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
3d8f9d02-eccd-4011-90ab-8f585eb13515 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
8fa9436c-8320-46a4-ad12-486e68a987b7 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
5c31d386-16f7-4504-86c4-e403c3d22ea9 Environmental → Air → Indoor EF 3.1 kg 4
e37f4e56-60ca-4f13-8439-5fadc9201c42 Environmental → Air → Long-term EF 3.1 kg 0
c26ba62d-099a-48e4-ba77-4eaaaf412786 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
62e8df31-b2c1-4387-9e32-ce0a5b9ebec3 Environmental → Air → Unknown EF 3.1 kg 4
7fcc83e7-fc06-4c6f-bc2e-f4873dac0525 Environmental → Ground → Agricultural EF 3.1 kg 4
cbba0ef0-27e4-4bf0-a76d-cde8e5672df6 Environmental → Ground → Non-agricultural EF 3.1 kg 4
aae66bed-1840-4052-9a45-a1b59d92b8ca Environmental → Ground → Unknown EF 3.1 kg 4
63bdb2a3-cf94-410f-b7de-00b1b89d500b Environmental → Water → Long-term EF 3.1 kg 0
bed3af8e-bf0f-4f05-b16a-812a8f20e2b2 Environmental → Water → Ocean EF 3.1 kg 4
f9e94abd-4c13-4f5e-b7bb-bac30f016eec Environmental → Water → Surface water EF 3.1 kg 4
74bfb3bb-1090-42db-9d0a-6e94fde9b8e9 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-648c71bc7e4bd041",
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        "prov:wasDerivedFrom": "legacy name field"
      }
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  ],
  "altLabel": [
    {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,3-Bis(1-methyl-1-isocyanatoethyl)benzene",
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      }
    },
    {
      "@value": "1,3-Bis(2-isocyanato-prop-2-yl)benzene",
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      }
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    {
      "@value": "1,3-Bis(2-isocyanatopropan-2-yl)benzene",
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    },
    {
      "@value": "1,3-Bis(α-isocyanatoisopropyl)benzene",
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    },
    {
      "@value": "Benzene, 1,3-bis(1-isocyanato-1-methylethyl)-",
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    },
    {
      "@value": "Isocyanic acid, m-phenylenediisopropylidene ester",
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        ],
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      }
    },
    {
      "@value": "Isocyanic acid, α,α,α′,α′-tetramethyl-m-xylylene ester",
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      }
    },
    {
      "@value": "m-Bis(1-isocyanato-1-methylethyl)benzene",
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        ],
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      }
    },
    {
      "@value": "m-Tetramethylxylene diisocyanate",
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    },
    {
      "@value": "m-TMXDI",
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        ],
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    },
    {
      "@value": "Meta-tetramethylxylylene diisocyanate",
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    },
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      "@value": "Tetramethyl-1,3-xylylene diisocyanate",
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    },
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      "@value": "Tetramethyl-m-xylylene diisocyanate",
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    },
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      }
    },
    {
      "@value": "α,α,α′,α′-Tetramethyl-1,3-xylylene diisocyanate",
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    },
    {
      "@value": "α,α,α′,α′-Tetramethyl-m-phenylenedimethylene diisocyanate",
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  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
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        "C14H16N2O2"
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    "https://w3id.org/chemrof/smiles_string": {
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    "https://w3id.org/chemrof/monoisotopic_mass": {
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      ],
      "attested_by": {
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      },
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    }
  },
  "references": [
    {
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