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· · COA & SDS available for every product · Same-day shipping on in-stock items 3-Acetylbenzonitrile - ≥98% , CAS No.6136-68-1
Synonyms
CHEBI:194596 | Benzonitrile, 3-acetyl- | m-acetylbenzonitrile | SY002919 | DTXSID50210273 | (2S)-2-[(2,4-dinitrophenyl)amino]-3-hydroxypropanoic acid | MLS002694949 | STR03196 | NSC210360 | NSC-210360 | 2,4-Dnp-GABA | (2S)-2-[[(2S)-2-aminopropanoyl]amino]
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Why this grade ≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Room temperature Ships Normal 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
CHEBI:194596 | Benzonitrile, 3-acetyl- | m-acetylbenzonitrile | SY002919 | DTXSID50210273 | (2S)-2-[(2, 4-dinitrophenyl)amino]-3-hydroxypropanoic acid | MLS002694949 | STR03196 | NSC210360 | NSC-210360 | 2, 4-Dnp-GABA | (2S)-2-[[(2S)-2-aminopropanoyl]amino]
Specifications & Purity
≥98%
Names and Identifiers Pubchem Sid 488185827 Pubchem Sid Url https://pubchem.ncbi.nlm.nih.gov/substance/488185827 Canonical Smiles CC(=O)C1=CC=CC(=C1)C#N IUPAC Name 3-acetylbenzonitrile InChIKey SBCFGFDAZCTSRH-UHFFFAOYSA-N INCHI 1S/C9H7NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5H,1H3 Isomeric SMILES CC(=O)C1=CC=CC(=C1)C#N WGK Germany 3 Molecular Weight 145.16 Beilstein 10(4)2769 Reaxy-Rn 2079629 Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2079629&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 Organic oxygen compounds Class Organooxygen compounds Subclass Carbonyl compounds Intermediate Tree Nodes Ketones - Aryl ketones - Phenylketones Direct Parent Alkyl-phenylketones Alternative Parents Acetophenones Benzoyl derivatives Benzonitriles Aryl alkyl ketones Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives Molecular Framework Aromatic homomonocyclic compounds Substituents Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - Benzoyl - Benzonitrile - Benzenoid - Monocyclic benzene moiety - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound Description This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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 Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Boil Point(°C) 120°C Melt Point(°C) 97-101°C Molecular Weight 145.160 g/mol XLogP3 1.200 Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2 Rotatable Bond Count 1 Exact Mass 145.053 Da Monoisotopic Mass 145.053 Da Topological Polar Surface Area 40.900 Ų Heavy Atom Count 11 Formal Charge 0 Complexity 201.000 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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