≥95% 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 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
3-(Methylthio)phenyl isocyanate is used as a coupling reagent, N-protecting reagent and as gas chromatography derivatizing reagent.
| Canonical Smiles | CSC1=CC=CC(=C1)N=C=O |
|---|---|
| IUPAC Name | 1-isocyanato-3-methylsulfanylbenzene |
| InChIKey | BKJABLMNBSVKCV-UHFFFAOYSA-N |
| INCHI | 1S/C8H7NOS/c1-11-8-4-2-3-7(5-8)9-6-10/h2-5H,1H3 |
| Isomeric SMILES | CSC1=CC=CC(=C1)N=C=O |
| Molecular Weight | 165.21 |
| Reaxy-Rn | 387507 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=387507&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 | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Aryl thioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aryl thioethers |
| Alternative Parents | Thiophenol ethers Alkylarylthioethers Benzene and substituted derivatives Isocyanates Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aryl thioether - Thiophenol ether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Isocyanate - Sulfenyl compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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 |
|---|---|---|---|
 C2520246 | Certificate of Analysis | Aug 30, 2024 | M300682 |
| I2410476 | Certificate of Analysis | Aug 30, 2024 | M300682 |
| I2410483 | Certificate of Analysis | Aug 30, 2024 | M300682 |
| I2410484 | Certificate of Analysis | Aug 30, 2024 | M300682 |
| I2410498 | Certificate of Analysis | Aug 30, 2024 | M300682 |
| Solubility | Hydrolyzes in water. |
|---|---|
| Sensitivity | Moisture sensitive |
| Flash Point(°C) | 113°C |
| Boil Point(°C) | 129-130°/5mm |
| Molecular Weight | 165.210 g/mol |
| XLogP3 | 3.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 165.025 Da |
| Monoisotopic Mass | 165.025 Da |
| Topological Polar Surface Area | 54.700 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 165.000 |
| 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 |
