≥95% 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 | COC1=C(C=C(C=C1)C(C#N)C2=C(C(=CC=C2)F)C#N)OC |
|---|---|
| IUPAC Name | 2-[cyano-(3,4-dimethoxyphenyl)methyl]-6-fluorobenzonitrile |
| InChIKey | KXMBKWZKMWJTRI-UHFFFAOYSA-N |
| INCHI | 1S/C17H13FN2O2/c1-21-16-7-6-11(8-17(16)22-2)13(9-19)12-4-3-5-15(18)14(12)10-20/h3-8,13H,1-2H3 |
| Isomeric SMILES | COC1=C(C=C(C=C1)C(C#N)C2=C(C(=CC=C2)F)C#N)OC |
| PubChem CID | 2773930 |
| Molecular Weight | 296.3 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Diphenylacetonitriles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diphenylacetonitriles |
| Alternative Parents | Diphenylmethanes Dimethoxybenzenes Phenoxy compounds Benzonitriles Anisoles Fluorobenzenes Alkyl aryl ethers Aryl fluorides Nitriles Organopnictogen compounds Organofluorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Diphenylacetonitrile - Diphenylmethane - Dimethoxybenzene - O-dimethoxybenzene - Methoxybenzene - Anisole - Phenol ether - Benzonitrile - Phenoxy compound - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Ether - Nitrile - Carbonitrile - Organic oxygen compound - Organofluoride - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organohalogen compound - Organopnictogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as diphenylacetonitriles. These are cyclic aromatic compounds containing a diphenylacetonitrile moiety, which consists of a diphenylmethane linked to and acetonitrile to form 2,2-diphenylacetonitrile. |
| External Descriptors | Not available |
| Melt Point(°C) | 160-161 |
|---|---|
| Molecular Weight | 296.290 g/mol |
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 296.096 Da |
| Monoisotopic Mass | 296.096 Da |
| Topological Polar Surface Area | 66.000 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 466.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![2-[Cyano(3,4-dimethoxyphenyl)methyl]-6-fluorobenzenecarbonitrile - ≥95% , CAS No.339012-94-1](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)