≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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=C(C=CC(=C1)N=C=O)Br |
|---|---|
| IUPAC Name | 1-bromo-4-isocyanato-2-methylbenzene |
| InChIKey | AYFMPMKATOGAGY-UHFFFAOYSA-N |
| INCHI | 1S/C8H6BrNO/c1-6-4-7(10-5-11)2-3-8(6)9/h2-4H,1H3 |
| Isomeric SMILES | CC1=C(C=CC(=C1)N=C=O)Br |
| Molecular Weight | 212.04 |
| Reaxy-Rn | 11218797 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11218797&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 | Halobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Bromobenzenes |
| Alternative Parents | Toluenes Aryl bromides Isocyanates Propargyl-type 1,3-dipolar organic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Bromobenzene - Toluene - Aryl bromide - Aryl halide - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 212.040 g/mol |
|---|---|
| XLogP3 | 3.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 210.963 Da |
| Monoisotopic Mass | 210.963 Da |
| Topological Polar Surface Area | 29.400 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 177.000 |
| 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 |
