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· · COA & SDS available for every product · Same-day shipping on in-stock items 3-(Cyanomethyl)benzoic acid - ≥96% , CAS No.5689-33-8
Synonyms
J-510851 | A8128 | M-TOLUIC ACID, .ALPHA.-CYANO- | FT-0649743 | FS-2586 | 3-(Cyanomethyl)BenzoicAcid | AKOS000102008 | FS-3057 | BBL100308 | 3-(Cyanomethyl)benzoic Acid; Ketoprofen Imp. H (EP); Ketoprofen Impurity H | UNII-J7V17Q435V | 3-Carboxyphenylacet
Storage
Store at 2-8°C,Protected from light
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Why this grade ≥96% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Store at 2-8°C,Protected from light Ships Wet ice 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
J-510851 | A8128 | M-TOLUIC ACID, .ALPHA.-CYANO- | FT-0649743 | FS-2586 | 3-(Cyanomethyl)BenzoicAcid | AKOS000102008 | FS-3057 | BBL100308 | 3-(Cyanomethyl)benzoic Acid; Ketoprofen Imp. H (EP); Ketoprofen Impurity H | UNII-J7V17Q435V | 3-Carboxyphenylacet
Specifications & Purity
≥96%
Storage
Store at 2-8°C, Protected from light
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Names and Identifiers Canonical Smiles C1=CC(=CC(=C1)C(=O)O)CC#N IUPAC Name 3-(cyanomethyl)benzoic acid InChIKey DATIHVJZEPOWPT-UHFFFAOYSA-N INCHI 1S/C9H7NO2/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6H,4H2,(H,11,12) Isomeric SMILES C1=CC(=CC(=C1)C(=O)O)CC#N Molecular Weight 161.16 Reaxy-Rn 1941203 Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1941203&ln=
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 Benzyl cyanides Intermediate Tree Nodes Not available Direct Parent Benzyl cyanides Alternative Parents Benzoic acids Benzoyl derivatives Nitriles Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives Molecular Framework Aromatic homomonocyclic compounds Substituents Benzoic acid or derivatives - Benzoic acid - Benzyl-cyanide - Benzoyl - Carboxylic acid derivative - Carboxylic acid - Carbonitrile - Nitrile - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Cyanide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - 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 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 Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Sensitivity light & Moisture sensitive Molecular Weight 161.160 g/mol XLogP3 1.300 Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3 Rotatable Bond Count 2 Exact Mass 161.048 Da Monoisotopic Mass 161.048 Da Topological Polar Surface Area 61.100 Ų Heavy Atom Count 12 Formal Charge 0 Complexity 216.000 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
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