≥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 | 504755100 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504755100 |
| Canonical Smiles | CC(C)(C)C1=CC=C(C=C1)CC#N |
| IUPAC Name | 2-(4-tert-butylphenyl)acetonitrile |
| InChIKey | QKJPXROEIJPNHG-UHFFFAOYSA-N |
| INCHI | 1S/C12H15N/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7H,8H2,1-3H3 |
| Isomeric SMILES | CC(C)(C)C1=CC=C(C=C1)CC#N |
| PubChem CID | 76784 |
| Molecular Weight | 173.25 |
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 | Phenylpropanes Nitriles Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylpropane - Benzyl-cyanide - 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 |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 K2201766 | Certificate of Analysis | Aug 11, 2025 | T189110 |
| K2201787 | Certificate of Analysis | Aug 11, 2025 | T189110 |
| K2201788 | Certificate of Analysis | Aug 11, 2025 | T189110 |
| K2201789 | Certificate of Analysis | Aug 11, 2025 | T189110 |
| K1927050 | Certificate of Analysis | Jun 16, 2025 | T189110 |
| A1922099 | Certificate of Analysis | Aug 06, 2024 | T189110 |
| L1813032 | Certificate of Analysis | Jul 04, 2024 | T189110 |
| Refractive Index | 1.51 |
|---|---|
| Flash Point(°C) | 120 °C |
| Boil Point(°C) | 121°C/5mmHg |
| Molecular Weight | 173.250 g/mol |
| XLogP3 | 3.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Exact Mass | 173.12 Da |
| Monoisotopic Mass | 173.12 Da |
| Topological Polar Surface Area | 23.800 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 195.000 |
| 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 |
