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· · COA & SDS available for every product · Same-day shipping on in-stock items 4-(((1R,2S)-2-Cyanocyclohexyl)oxy)-2-(trifluoromethyl)benzonitrile , CAS No.956004-50-5
Synonyms
4-(((1R,2S)-2-Cyanocyclohexyl)oxy)-2-(trifluoromethyl)benzonitrile | 4-Butyryl benzonitrie | 4-[(1R,2S)-2-cyanocyclohexyl]oxy-2-(trifluoromethyl)benzonitrile | 4-{[(1R,2S)-2-cyanocyclohexyl]oxy}-2-(trifluoromethyl)benzonitrile | BDBM25437 | DTXSID10469407
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Why this grade for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Room temperature Ships Check lot-specific COA for exact specifications.
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Quality documents SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
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Literature proof Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications Synonyms
4-(((1R, 2S)-2-Cyanocyclohexyl)oxy)-2-(trifluoromethyl)benzonitrile | 4-Butyryl benzonitrie | 4-[(1R, 2S)-2-cyanocyclohexyl]oxy-2-(trifluoromethyl)benzonitrile | 4-{[(1R, 2S)-2-cyanocyclohexyl]oxy}-2-(trifluoromethyl)benzonitrile | BDBM25437 | DTXSID10469407
Product Properties Names and Identifiers Canonical Smiles C1CCC(C(C1)C#N)OC2=CC(=C(C=C2)C#N)C(F)(F)F IUPAC Name 4-[(1R,2S)-2-cyanocyclohexyl]oxy-2-(trifluoromethyl)benzonitrile InChIKey ARJGHPDXAXFKDW-SMDDNHRTSA-N INCHI 1S/C15H13F3N2O/c16-15(17,18)13-7-12(6-5-10(13)8-19)21-14-4-2-1-3-11(14)9-20/h5-7,11,14H,1-4H2/t11-,14+/m0/s1 Isomeric SMILES C1CC[C@H]([C@@H](C1)C#N)OC2=CC(=C(C=C2)C#N)C(F)(F)F PubChem CID 11609033 Molecular Weight 294.27
Documentation 📋 Safety Data Sheet (SDS) Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS → ✅ Certificate of Analysis (COA) Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA → 📊 Datasheet Quick-reference summary of product specifications and applications.
View datasheet → 🔬 Specification Sheet Full quality attributes and acceptance criteria for this grade.
View spec sheet →
Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Benzenoids Class Benzene and substituted derivatives Subclass Trifluoromethylbenzenes Intermediate Tree Nodes Not available Direct Parent Trifluoromethylbenzenes Alternative Parents Phenoxy compounds Phenol ethers Benzonitriles Alkyl aryl ethers Nitriles Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides Molecular Framework Aromatic homomonocyclic compounds Substituents Trifluoromethylbenzene - Phenoxy compound - Benzonitrile - Phenol ether - Alkyl aryl ether - Ether - Carbonitrile - Nitrile - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Cyanide - Aromatic homomonocyclic compound Description This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. External Descriptors Not available Data sources 1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Molecular Weight 294.270 g/mol XLogP3 3.700 Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 6 Rotatable Bond Count 2 Exact Mass 294.098 Da Monoisotopic Mass 294.098 Da Topological Polar Surface Area 56.800 Ų Heavy Atom Count 21 Formal Charge 0 Complexity 459.000 Isotope Atom Count 0 Defined Atom Stereocenter Count 2 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
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