≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Argon charged Ships Wet ice Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 3 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
This material was used as reagent during the synthesis of C5-cyclohexyl analog of the cholecystokinin type-B receptor antagonist L-365,260.
| Pubchem Sid | 504754363 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504754363 |
| Canonical Smiles | CC1=CC(=CC=C1)N=C=O |
| IUPAC Name | 1-isocyanato-3-methylbenzene |
| InChIKey | CPPGZWWUPFWALU-UHFFFAOYSA-N |
| INCHI | 1S/C8H7NO/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3 |
| 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= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| 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 |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 F2221302 | Certificate of Analysis | Apr 02, 2025 | M103625 |
| F2221309 | Certificate of Analysis | Apr 02, 2025 | M103625 |
| F2221311 | 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 |
| B2510020 | Certificate of Analysis | Mar 30, 2022 | M103625 |
| B2510023 | Certificate of Analysis | Mar 30, 2022 | M103625 |
| 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 |
| 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). [PMID:35497231] [10.1039/D0RA00988A] |
| 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). [PMID:] [10.1002/pola.28275] |
| 3. Yaxin An, Teng Ma, Hongbo Wang, Xianpei Xu, Junming Liang, Fu Li, Youbo Di, Wei Wang, Pengfei Fei, Mei Liu. (2025) Phenyl-urethane group-modified cellulose acetate-based flat/nanofiber composite membrane for membrane distillation. INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES, [PMID:40721090] [10.1016/j.ijbiomac.2025.146341] |
