3,3'-dimethoxybiphenyl-4,4'-diisocyanate
fo-0e011eacbf70b3bd
Identity
- Type
- Neutral molecule
- CAS
- 91-93-0
- EC
- —
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
Alternative labels
11- 1,1′-Biphenyl, 4,4′-diisocyanato-3,3′-dimethoxy-
- 3,3′-Dimethoxy-4,4′-biphenyl diisocyanate
- 3,3′-Dimethoxy-4,4′-biphenylene diisocyanate
- 3,3′-Dimethoxy-4,4′-biphenylylene diisocyanate
- 3,3′-Dimethoxy-4,4′-biphenylylene isocyanate
- 3,3′-Dimethoxydiphenyl-4,4′-diisocyanate
- 4,4′-Diisocyanato-3,3′-dimethoxy-1,1′-biphenyl
- 4,4′-Diisocyanato-3,3′-dimethoxybiphenyl
- 4,4′-Diisocyanato-3,3′-methoxybiphenyl
- Biphenyl, 4,4′-diisocyanato-3,3′-dimethoxy-
- Isocyanic acid, 3,3′-dimethoxy-4,4′-biphenylylene ester
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | QZWKEPYTBWZJJA-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C16H12N2O4/c1-21-15-7-11(3-5-13(15)17-9-19)12-4-6-14(18-10-20)16(8-12)22-2/h3-8H,1-2H3 |
| IUPAC name chemrof:IUPAC_name | 1,1′-Biphenyl, 4,4′-diisocyanato-3,3′-dimethoxy- |
| Molecular formula chemrof:molecular_formula | C16H12N2O4 |
| Molecular mass chemrof:molecular_mass | 296.282 |
| Monoisotopic mass chemrof:monoisotopic_mass | 296.079707, 296.07971 |
| SMILES string chemrof:smiles_string | COc1cc(-c2ccc(N=C=O)c(OC)c2)ccc1N=C=O |
Known URLs
13Where 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=91-93-0 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82451 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.155.871 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID6020484 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=5040 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1487677 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5AC9L5Y28Y | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J36.791E | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C19403 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C19403 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/7069 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/erg/#2206 | enrich_references.pubchem_identifier_url |
| Wikidata | https://www.wikidata.org/wiki/Q27155949 | enrich_references.pubchem_identifier_url |
Elementary flows
14| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| e2fb52d3-6555-11dd-ad8b-0800200c9a66 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 08a91e70-3ddc-11dd-9ea1-0050c2490048 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| dac1223e-c2c0-40db-8593-acff4319cc46 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 08a91e70-3ddc-11dd-9ea0-0050c2490048 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-9ea2-0050c2490048 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 08a91e70-3ddc-11dd-9e9f-0050c2490048 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 08a91e70-3ddc-11dd-9e9d-0050c2490048 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 08a91e70-3ddc-11dd-96ab-0050c2490048 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 08a91e70-3ddc-11dd-9e9e-0050c2490048 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 08a91e70-3ddc-11dd-9ea4-0050c2490048 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-96ac-0050c2490048 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 08a91e70-3ddc-11dd-9ea3-0050c2490048 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 483d6f6b22ed3e616152ec8636b3ca0c981cecf8 | Environmental → Water → Unconfined aquifer | stepwise algorithm addition | kg | 0 |
| 08a91e70-3ddc-11dd-96aa-0050c2490048 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (54 changes)
Full record
Flow object JSON
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Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works