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Basic Description
| Synonyms | SCHEMBL77895 | DTXSID50401720 | 1,4-diisocyanato-2-methylbenzene | Tolylene 2,5-diisocyanate | Toluylen-2,5-diisocyanat | Tolylene 2,5-diisocyanate, 98% |
|---|---|
| Specifications & Purity | ≥95% |
| Storage Temp | Store at -20°C,Argon charged |
| Shipped In |
Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available. |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Benzenoids
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Class
Benzene and substituted derivatives
- Subclass Toluenes
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Class
Benzene and substituted derivatives
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Superclass
Benzenoids
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Toluenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Toluene diisocyanates |
| Alternative Parents | Isocyanates Propargyl-type 1,3-dipolar organic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Toluene diisocyanate - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as toluene diisocyanates. These are organic compounds containing a benzene ring, which is substituted by a methyl group and two isocyanate groups. |
| External Descriptors | Not available |
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Names and Identifiers
| IUPAC Name | 1,4-diisocyanato-2-methylbenzene |
|---|---|
| INCHI | InChI=1S/C9H6N2O2/c1-7-4-8(10-5-12)2-3-9(7)11-6-13/h2-4H,1H3 |
| InChIKey | DKBHJZFJCDOGOY-UHFFFAOYSA-N |
| Smiles | CC1=C(C=CC(=C1)N=C=O)N=C=O |
| Isomeric SMILES | CC1=C(C=CC(=C1)N=C=O)N=C=O |
| WGK Germany | 3 |
| PubChem CID | 4302460 |
| Molecular Weight | 174.16 |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 D2428571 |
Certificate of Analysis | Apr 10, 2024 | T341868 |
| D2428573 |
Certificate of Analysis | Apr 10, 2024 | T341868 |
| D2428575 |
Certificate of Analysis | Apr 10, 2024 | T341868 |
| D2428570 |
Certificate of Analysis | Apr 10, 2024 | T341868 |
| D2428572 |
Certificate of Analysis | Apr 10, 2024 | T341868 |
| D2428574 |
Certificate of Analysis | Apr 10, 2024 | T341868 |
Chemical and Physical Properties
| Refractive Index | n20D1.56 (Predicted) |
|---|---|
| Boil Point(°C) | 138-139° C (lit.) at 15 mmHg |
| Melt Point(°C) | 35-39° C (lit.) |
| Molecular Weight | 174.160 g/mol |
| XLogP3 | 3.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 174.043 Da |
| Monoisotopic Mass | 174.043 Da |
| Topological Polar Surface Area | 58.900 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 265.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Solution Calculators
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