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

CAS: 6136-68-1 Cat. No.: A113380 Fórmula: C₉H₇NO Peso molecular: 145.16 Beilstein Registry Number: 10(4)2769 Número EC: 228-110-6

GRADE & PURITY ≥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

Specifications

Sinónimos

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]

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488185827

Pubchem Sid Url

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

Sonrisas canónicas

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

Isómeros SMILES

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

WGK Alemania

3

Peso molecular

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
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: 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
• Descripción: 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

Objetivos asociados (no humanos)

Pseudomonas aeruginosa (123386 Activities)

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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de ebullición (°C): 120°C
• Punto de fusión (°C): 97-101°C
• Peso molecular: 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

Preguntas frecuentes

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.