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Basic Description
| Synonyms | UNII-QR6QV3EC23 | CPPGZWWUPFWALU-UHFFFAOYSA- | FT-0629019 | DTXSID9060732 | InChI=1/C8H7NO/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3 | 3-Methylphenyl isocyanate | 1-isocyanato-3-methyl benzene | SCHEMBL59246 | 3-tolylisocyanate | m-Tolyl isocyanate, 99% | MFCD000 |
|---|---|
| Specifications & Purity | ≥99% |
| Storage Temp | Store at 2-8°C,Argon charged |
| Shipped In |
Wet ice This product requires cold chain shipping. Ground and other economy services are not available. |
| Product Description |
This material was used as reagent during the synthesis of C5-cyclohexyl analog of the cholecystokinin type-B receptor antagonist L-365,260. |
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 | Toluenes |
| Alternative Parents | Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 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 |
| Description | This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group. |
| External Descriptors | Not available |
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Names and Identifiers
| Pubchem Sid | 504754363 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504754363 |
| IUPAC Name | 1-isocyanato-3-methylbenzene |
| INCHI | InChI=1S/C8H7NO/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3 |
| InChIKey | CPPGZWWUPFWALU-UHFFFAOYSA-N |
| Smiles | CC1=CC(=CC=C1)N=C=O |
| Isomeric SMILES | CC1=CC(=CC=C1)N=C=O |
| WGK Germany | 2 |
| UN Number | 2206 |
| Molecular Weight | 133.15 |
| Beilstein | 386149 |
| Reaxy-Rn | 386149 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=386149&ln= |
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 |
|---|---|---|---|
 F2221309 |
Certificate of Analysis | Apr 02, 2025 | M103625 |
| F2221311 |
Certificate of Analysis | Apr 02, 2025 | M103625 |
| F2221302 |
Certificate of Analysis | Apr 02, 2025 | M103625 |
| K2120324 |
Certificate of Analysis | Sep 05, 2024 | M103625 |
| K2105452 |
Certificate of Analysis | Aug 20, 2024 | M103625 |
| G2416112 |
Certificate of Analysis | Apr 10, 2024 | M103625 |
| B2510023 |
Certificate of Analysis | Mar 30, 2022 | M103625 |
| B2510020 |
Certificate of Analysis | Mar 30, 2022 | M103625 |
Chemical and Physical Properties
| Sensitivity | Moisture & Heat sensitive. |
|---|---|
| Refractive Index | 1.5305 |
| Flash Point(°F) | 149 °F |
| Flash Point(°C) | 65°(149°F) |
| Boil Point(°C) | 75-76°C/12mmHg |
| Molecular Weight | 133.150 g/mol |
| XLogP3 | 3.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 133.053 Da |
| Monoisotopic Mass | 133.053 Da |
| Topological Polar Surface Area | 29.400 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 149.000 |
| 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 |
Citations of This Product
| 1. Xu Zhang, Guangping Sun, Xuequan Zhang. (2020) A novel thermoplastic shape memory polymer with solid-state plasticity derived from exchangeable hydrogen bonds. RSC Advances, 10 (16): (9387-9395). |
| 2. Yang You, Weiyan Huang, Anqiang Zhang, Yaling Lin. (2016) A facile and controllable synthesis of dual-crosslinked elastomers based on linear bifunctional polydimethylsiloxane oligomers. JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY, 54 (23): (3760-3768). |
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