2,5-Dimethylbenzoic Acid - ≥98% , CAS No.610-72-0

CAS: 610-72-0 Cat. No.: D102065 Fórmula: C₉H₁₀O₂ Peso molecular: 150.17 Beilstein Registry Number: 971588 Número CE: 210-235-2

GRADE & PURITY ≥98%

Synonyms

p-Xylene-2-carboxylic Acid

Storage

Room temperature

Shipped In

Normal

Visão geral

2,5-Dimethylbenzoic acid is a metabolite of pseudocumene (1,2,4-trimethylbenzene).2,5-Dimethylbenzoic acid was used in the synthesis of new derivatives of paracyclophane. It was used as starting reagent in the synthesis of methyl 2,5-dimethylbenzoate.

Specifications

Sinónimos

p-Xylene-2-carboxylic Acid

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

488181465

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181465

Sorrisos canónicos

CC1=CC(=C(C=C1)C)C(=O)O

IUPAC Name

2,5-dimethylbenzoic acid

InChIKey

XZRHNAFEYMSXRG-UHFFFAOYSA-N

INCHI

1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)

SMILES isoméricas

CC1=CC(=C(C=C1)C)C(=O)O

WGK Alemanha

3

Peso molecular

150.17

Beilstein

971588

Reaxy-Rn

971588

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=971588&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: p-Xylenes Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - P-xylene - Xylene - Benzoyl - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• External Descriptors: dimethylbenzoic acid

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

Propriedades químicas e físicas

• Solubilidade: Solubility - Very faint turbidity with Methanol.
• Ponto de ebulição (°C): 268°C
• Ponto de fusão (°C): 132-134°C
• Peso molecular: 150.170 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 150.068 Da
• Monoisotopic Mass: 150.068 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 154.000
• 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