≥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.
| ALogP | 2.3 |
|---|
| Canonical Smiles | CC1=C(C=C(C=C1)CC#N)C |
|---|---|
| IUPAC Name | 2-(3,4-dimethylphenyl)acetonitrile |
| InChIKey | XNSHCUIBMZSUGL-UHFFFAOYSA-N |
| INCHI | 1S/C10H11N/c1-8-3-4-10(5-6-11)7-9(8)2/h3-4,7H,5H2,1-2H3 |
| Isomeric SMILES | CC1=C(C=C(C=C1)CC#N)C |
| PubChem CID | 76401 |
| Molecular Weight | 145.2 |
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 | o-Xylenes Nitriles Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzyl-cyanide - O-xylene - Xylene - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - 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 |
| Molecular Weight | 145.200 g/mol |
|---|---|
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Exact Mass | 145.089 Da |
| Monoisotopic Mass | 145.089 Da |
| Topological Polar Surface Area | 23.800 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 165.000 |
| 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 |
A2629273