≥97% 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.
| Pubchem Sid | 504759124 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504759124 |
| Sonrisas canónicas | CC1=CC(=CC(=C1N=C=S)C)Br |
| IUPAC Name | 5-bromo-2-isothiocyanato-1,3-dimethylbenzene |
| InChIKey | CAANWLMQHPUROR-UHFFFAOYSA-N |
| INCHI | 1S/C9H8BrNS/c1-6-3-8(10)4-7(2)9(6)11-5-12/h3-4H,1-2H3 |
| Isómeros SMILES | CC1=CC(=CC(=C1N=C=S)C)Br |
| Número ONU | 2923 |
| Grupo de embalaje | III |
| Peso molecular | 242.14 |
| Beilstein | 32265-82-0 |
| Reaxy-Rn | 6919644 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6919644&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 |
| Clase | Benzene and substituted derivatives |
| Subclass | Xylenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | m-Xylenes |
| Alternative Parents | Bromobenzenes Aryl bromides Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | M-xylene - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organobromide - Organohalogen compound - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic homomonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions. |
| External Descriptors | Not available |
| Punto de fusión (°C) | 77-82℃ |
|---|---|
| Peso molecular | 242.140 g/mol |
| XLogP3 | 4.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 240.956 Da |
| Monoisotopic Mass | 240.956 Da |
| Topological Polar Surface Area | 44.500 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 189.000 |
| 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 |
H2120191