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

CAS: 577-56-0 Cat. No.: A107226 Peso molecular: 164.16 Beilstein Registry Number: 1210557 Número EC: 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

Descripción general

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-(

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504754292
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754292
• Sonrisas canónicas: 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)
• Isómeros SMILES: CC(=O)C1=CC=CC=C1C(=O)O
• WGK Alemania: 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
    • 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: 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
• 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 (humanos)

K562 (73714 Activities)

Explore this target

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

Objetivos asociados (no humanos)

L929 (3802 Activities)

Explore this target

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

B16-F10 (4610 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in Dichloromethane and Ethyl Acetate. Slightly soluble in water.
• Punto de fusión (°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

Referencias

1. Jianfei Xiao, Jifei Ma, Zhenliang Zhu, Yao-Qi Huang, Shaojun Yuan.  (2025)  Site-engineered Zr-based metal-organic frameworks for ultrahigh-performance one-step separation of methanol-to-olefins products.  Journal of Materials Chemistry A,      [PMID:] [10.1039/D5TA01372K]