≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C,Argon charged Ships Ice chest + Ice pads 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.
| Canonical Smiles | CC1=CC(=C(C=C1)OC)N=C=O |
|---|---|
| IUPAC Name | 2-isocyanato-1-methoxy-4-methylbenzene |
| InChIKey | IDOHLSFNBKNRRJ-UHFFFAOYSA-N |
| INCHI | 1S/C9H9NO2/c1-7-3-4-9(12-2)8(5-7)10-6-11/h3-5H,1-2H3 |
| Isomeric SMILES | CC1=CC(=C(C=C1)OC)N=C=O |
| WGK Germany | 3 |
| Molecular Weight | 163.17 |
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 | Aniline and substituted anilines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Methoxyanilines |
| Alternative Parents | Phenoxy compounds Methoxybenzenes Anisoles Toluenes Alkyl aryl ethers Isocyanates Propargyl-type 1,3-dipolar organic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Methoxyaniline - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Toluene - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as methoxyanilines. These are organic compound containing an aniline group substituted at one or more positions by a methoxy group. |
| External Descriptors | Not available |
| Sensitivity | Air & Moisture Sensitive |
|---|---|
| Flash Point(°F) | 230℉ |
| Flash Point(°C) | 110℃ |
| Boil Point(°C) | 240℃(lit.) |
| Melt Point(°C) | 25-26℃(lit.) |
| Molecular Weight | 163.170 g/mol |
| XLogP3 | 3.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 163.063 Da |
| Monoisotopic Mass | 163.063 Da |
| Topological Polar Surface Area | 38.700 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 187.000 |
| 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 |
