≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Protected from light,Argon charged Ships Wet ice,FedEx DG Service 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.
| Canonical Smiles | CC1=C(C=CC=C1N=C=O)N=C=O |
|---|---|
| IUPAC Name | 1,3-diisocyanato-2-methylbenzene |
| InChIKey | RUELTTOHQODFPA-UHFFFAOYSA-N |
| INCHI | 1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3 |
| Isomeric SMILES | CC1=C(C=CC=C1N=C=O)N=C=O |
| WGK Germany | 2 |
| RTECS | CZ6310000 |
| UN Number | 2078 |
| Packing Group | II |
| Molecular Weight | 174.16 |
| Beilstein | 2211546 |
| Reaxy-Rn | 2211546 |
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 | Toluene diisocyanates |
| 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 diisocyanate - 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 toluene diisocyanates. These are organic compounds containing a benzene ring, which is substituted by a methyl group and two isocyanate groups. |
| External Descriptors | an aromatic compound |
| Sensitivity | Moisture sensitive；ight sensitive；heat sensitive |
|---|---|
| Refractive Index | 1.5708 |
| Flash Point(°F) | ＞110℃ |
| Flash Point(°C) | ＞110℃ |
| Boil Point(°C) | 129-133°C |
| Melt Point(°C) | 13°C |
| 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 | 239.000 |
| 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. Bao Xiao, Jun Wang, Lihua Zhou, Lei Tang, Guangjun Gou, Shaohua Gou, Xuecheng Zheng. (2025) Sulfonated Gemini betaine surfactant for stabilizing foam in high salinity reservoirs. JOURNAL OF MOLECULAR LIQUIDS, [PMID:] [10.1016/j.molliq.2025.126843] |
| 2. Xin Jin, Shanshan Meng, Haoxuan Fu, Qi Zhao, Deli Li, Zhuolin Li, Ye Yang, Yanhai Yang, Jiupeng Zhang, Qingyue Zhou. (2025) Mapping the Relationship Between Diffusion Characteristics of Warm-Mix Recycled Asphalt on Molecular Dynamics (MD) and High-Low Temperature Properties of Mixtures. Materials, 18 (12): (2740). [PMID:40572873] [10.3390/ma18122740] |
| 3. Xiaojiong Zhao, Tao Ma, Lin Wan-Wendner, Jianying Hu, Rui Wang. (2025) A study on water resistance of polyurethane binder for pavements through formula optimization and coupling environmental factors. PROGRESS IN ORGANIC COATINGS, [PMID:] [10.1016/j.porgcoat.2025.109792] |
