2-Acetylbenzoic acid - ≥98% , CAS No.577-56-0

CAS: 577-56-0 Cat. No.: A107226 Fórmula: C₉H₈O₃ Peso molecular: 164.16 Beilstein Registry Number: 1210557 Número CE: 209-413-2

GRADE & PURITY ≥98%

Synonyms

2-Acetylbenzoic acid | 2-AcetYl-Benzoic Acid | 2-Acetylbenzoic acid, 99% | A1075 | FS-2418 | Q-101990 | 2- acetylbenzoic acid | EN300-25493 | 1-carboxy-2-methylcarbonylbenzene | DTXSID00206404 | Benzoic acid, 2-acetyl- | 2-Acetylbenzoicacid | CK2176 | 2-(

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Product Application：

2-Acetylbenzoic acid is used as a component of hair dyes. It is used as an intermediate for pharmaceutical, cosmetics, agrochemical and food industries.

Specifications

Sinónimos

2-Acetylbenzoic acid | 2-AcetYl-Benzoic Acid | 2-Acetylbenzoic acid, 99% | A1075 | FS-2418 | Q-101990 | 2- acetylbenzoic acid | EN300-25493 | 1-carboxy-2-methylcarbonylbenzene | DTXSID00206404 | Benzoic acid, 2-acetyl- | 2-Acetylbenzoicacid | CK2176 | 2-(

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

INHIBITOR

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

504754292

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754292

Sorrisos canónicos

CC(=O)C1=CC=CC=C1C(=O)O

IUPAC Name

2-acetylbenzoic acid

InChIKey

QDAWXRKTSATEOP-UHFFFAOYSA-N

INCHI

1S/C9H8O3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3,(H,11,12)

SMILES isoméricas

CC(=O)C1=CC=CC=C1C(=O)O

WGK Alemanha

3

Peso molecular

164.16

Beilstein

1210557

Reaxy-Rn

1210557

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1210557&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoic acids Acetophenones Benzoyl derivatives Aryl alkyl ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoic acid - Benzoic acid or derivatives - Acetophenone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrição: 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

Alvos associados (humanos)

K562 (73714 Activities)

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

Alvos associados (não humanos)

L929 (3802 Activities)

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

B16-F10 (4610 Activities)

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in Dichloromethane and Ethyl Acetate. Slightly soluble in water.
• Ponto de fusão (°C): 115-117°C
• Peso molecular: 164.160 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 164.047 Da
• Monoisotopic Mass: 164.047 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 198.000
• 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

Perguntas frequentes

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 ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 577-56-0, the molecular formula is C9H8O3, and the molecular weight is 164.16 g/mol. InChIKey QDAWXRKTSATEOP-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.