| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-19 01:34:03 UTC |
|---|
| Update Date | 2016-11-09 01:09:16 UTC |
|---|
| Accession Number | CHEM004077 |
|---|
| Identification |
|---|
| Common Name | 3,3'-Dimethyl-4,4'-diphenylene diisocyanate |
|---|
| Class | Small Molecule |
|---|
| Description | |
|---|
| Contaminant Sources | - Clean Air Act Chemicals
- HPV EPA Chemicals
- STOFF IDENT Compounds
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C16H12N2O2 |
|---|
| Average Molecular Mass | 264.284 g/mol |
|---|
| Monoisotopic Mass | 264.090 g/mol |
|---|
| CAS Registry Number | 91-97-4 |
|---|
| IUPAC Name | 4,4'-diisocyanato-3,3'-dimethyl-1,1'-biphenyl |
|---|
| Traditional Name | 4,4'-diisocyanato-3,3'-dimethyl-1,1'-biphenyl |
|---|
| SMILES | CC1=CC(=CC=C1N=C=O)C1=CC=C(N=C=O)C(C)=C1 |
|---|
| InChI Identifier | InChI=1S/C16H12N2O2/c1-11-7-13(3-5-15(11)17-9-19)14-4-6-16(18-10-20)12(2)8-14/h3-8H,1-2H3 |
|---|
| InChI Key | ICLCCFKUSALICQ-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as 3,3'-disubstituted benzidines. These are organic compounds containing a benzidine skeleton, which is substituted only at the 3- and 3'-positions. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Benzenoids |
|---|
| Class | Benzene and substituted derivatives |
|---|
| Sub Class | Biphenyls and derivatives |
|---|
| Direct Parent | 3,3'-disubstituted benzidines |
|---|
| Alternative Parents | |
|---|
| Substituents | - 3,3'-disubstituted benzidine
- Toluene
- Isocyanate
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aromatic homomonocyclic compound
|
|---|
| Molecular Framework | Aromatic homomonocyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0090000000-cc75e3a0ff870304e319 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0190000000-1601f38bc72309f6d93c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00lr-3940000000-19f8104c80a6550ba2b5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0090000000-6ae1d57a4ced34c49589 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0090000000-dace9f8e3dc0cd222427 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-4490000000-e61a00cae67eef9ded85 | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 7072 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
