≥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.
| Pubchem Sid | 488190127 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488190127 |
| Canonical Smiles | COC1=C(C=C(C=C1)CC#N)Br |
| IUPAC Name | 2-(3-bromo-4-methoxyphenyl)acetonitrile |
| InChIKey | OBJKHHRZMIIEOK-UHFFFAOYSA-N |
| INCHI | 1S/C9H8BrNO/c1-12-9-3-2-7(4-5-11)6-8(9)10/h2-3,6H,4H2,1H3 |
| Isomeric SMILES | COC1=C(C=C(C=C1)CC#N)Br |
| Molecular Weight | 226.07 |
| Reaxy-Rn | 2094194 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2094194&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 | Benzyl cyanides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzyl cyanides |
| Alternative Parents | Phenoxy compounds Methoxybenzenes Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Nitriles Organopnictogen compounds Organobromides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzyl-cyanide - Anisole - Phenol ether - Methoxybenzene - Phenoxy compound - Bromobenzene - Alkyl aryl ether - Halobenzene - Aryl bromide - Aryl halide - Nitrile - Carbonitrile - Ether - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organobromide - Organonitrogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by a phenyl 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 |
|---|---|---|---|
 F2301160 | Certificate of Analysis | May 09, 2023 | B151987 |
| F2301163 | Certificate of Analysis | May 09, 2023 | B151987 |
| F2301164 | Certificate of Analysis | May 09, 2023 | B151987 |
| F2301165 | Certificate of Analysis | May 09, 2023 | B151987 |
| F2301169 | Certificate of Analysis | May 09, 2023 | B151987 |
| F2301171 | Certificate of Analysis | May 09, 2023 | B151987 |
| F2301172 | Certificate of Analysis | May 09, 2023 | B151987 |
| F2301175 | Certificate of Analysis | May 09, 2023 | B151987 |
| Solubility | Soluble in Methanol |
|---|---|
| Boil Point(°C) | 178°C/6mmHg(lit.) |
| Melt Point(°C) | 56 °C |
| Molecular Weight | 226.070 g/mol |
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 224.979 Da |
| Monoisotopic Mass | 224.979 Da |
| Topological Polar Surface Area | 33.000 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 186.000 |
| 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 |
