≥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.
| Canonical Smiles | B(C1=CC(=CC=C1)CC#N)(O)O |
|---|---|
| IUPAC Name | [3-(cyanomethyl)phenyl]boronic acid |
| InChIKey | JFMYJQMAPRBDFF-UHFFFAOYSA-N |
| INCHI | 1S/C8H8BNO2/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6,11-12H,4H2 |
| Isomeric SMILES | B(C1=CC(=CC=C1)CC#N)(O)O |
| Molecular Weight | 160.97 |
| Reaxy-Rn | 9257986 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9257986&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 | Boronic acids Organic metalloid salts Nitriles Organopnictogen compounds Organoboron compounds Organic oxygen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzyl-cyanide - Boronic acid - Boronic acid derivative - Organic metalloid salt - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Organoboron 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 |
| Molecular Weight | 160.970 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 161.065 Da |
| Monoisotopic Mass | 161.065 Da |
| Topological Polar Surface Area | 64.300 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 |
J2520362