≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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.
Description
4-Chlorocinnamonitrile was used in the synthesis of ethyl-1-(4-chlorophenyl)-2-cyanoethyl(diethoxymethyl)phosphinate. It was used to compare the radical and homocopolymerization ability of geometrical isomers of cinnamonitriles.
| Canonical Smiles | C1=CC(=CC=C1C=CC#N)Cl |
|---|---|
| IUPAC Name | (E)-3-(4-chlorophenyl)prop-2-enenitrile |
| InChIKey | PPCNBCKABHGVMX-OWOJBTEDSA-N |
| INCHI | 1S/C9H6ClN/c10-9-5-3-8(4-6-9)2-1-7-11/h1-6H/b2-1+ |
| Isomeric SMILES | C1=CC(=CC=C1/C=C/C#N)Cl |
| WGK Germany | 3 |
| RTECS | GE1457900 |
| Molecular Weight | 163.6 |
| Reaxy-Rn | 2041873 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2041873&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Styrenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Styrenes |
| Alternative Parents | Chlorobenzenes Aryl chlorides Nitriles Organopnictogen compounds Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Styrene - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. |
| External Descriptors | Not available |
| Flash Point(°F) | 235.4 °F |
|---|---|
| Flash Point(°C) | 113 °C |
| Molecular Weight | 163.600 g/mol |
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Exact Mass | 163.019 Da |
| Monoisotopic Mass | 163.019 Da |
| Topological Polar Surface Area | 23.800 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 181.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
