3-Acetylbenzonitrile - ≥98% , CAS No.6136-68-1

CAS: 6136-68-1 Cat. No.: A113380 分子式: C₉H₇NO 分子量: 145.16 Beilstein Registry Number: 10(4)2769 EC番号: 228-110-6

グレード＆純度 ≥98%

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]

Storage

Room temperature

Shipped In

Normal

仕様

同義語

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]

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

488185827

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488185827

カノニカル・スマイル

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

異性体SMILES

CC(=O)C1=CC=CC(=C1)C#N

WGKドイツ

3

分子量

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=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: 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
• 説明: 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.

DOI: 10.1186/s13321-016-0174-y

関連ターゲット（非人間）

Pseudomonas aeruginosa (123386 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 沸点（°C）: 120°C
• 融点（°C）: 97-101°C
• 分子量: 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

よくある質問

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 6136-68-1, the molecular formula is C9H7NO, and the molecular weight is 145.16 g/mol. InChIKey SBCFGFDAZCTSRH-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.