≥98%(GC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C 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 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Pubchem Sid | 504753446 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504753446 |
| Canonical Smiles | C1=CC(=CC(=C1)N=C=O)N=C=O |
| IUPAC Name | 1,3-diisocyanatobenzene |
| InChIKey | VGHSXKTVMPXHNG-UHFFFAOYSA-N |
| INCHI | 1S/C8H4N2O2/c11-5-9-7-2-1-3-8(4-7)10-6-12/h1-4H |
| Isomeric SMILES | C1=CC(=CC(=C1)N=C=O)N=C=O |
| RTECS | NR0150000 |
| PubChem CID | 31262 |
| UN Number | 2206 |
| Packing Group | II |
| Molecular Weight | 160.13 |
| Beilstein | 13,50 |
| Reaxy-Rn | 776957 |
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 | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic benzene moiety - 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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
| 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 |
|---|---|---|---|
 A1921070 | Certificate of Analysis | Dec 26, 2024 | P160603 |
| K2421474 | Certificate of Analysis | Apr 13, 2024 | P160603 |
| K2421475 | Certificate of Analysis | Apr 13, 2024 | P160603 |
| A1921069 | Certificate of Analysis | Nov 14, 2022 | P160603 |
| Sensitivity | Moisture Sensitive,Heat Sensitive |
|---|---|
| Boil Point(°C) | 103 °C/8.3 mmHg |
| Melt Point(°C) | 50 °C |
| Molecular Weight | 160.130 g/mol |
| XLogP3 | 3.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 160.027 Da |
| Monoisotopic Mass | 160.027 Da |
| Topological Polar Surface Area | 58.900 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 215.000 |
| 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 |
