3-Ethoxybenzoic acid - ≥97% , CAS No.621-51-2

CAS: 621-51-2 Cat. No.: E185614 Fórmula: C₉H₁₀O₃ Peso molecular: 166.2 Número EC: 210-690-7

GRADE & PURITY ≥97%

Synonyms

3-Ethoxybenzoate | C02363 | FT-0654018 | Q27103447 | BBL036980 | EINECS 210-690-7 | UNII-JLG9W27PYL | 3-Ethoxybenzoicacid | CHEBI:27990 | OW7 | 3-Ethoxybenzoic acid, 97% | FT-0615633 | Benzoic acid, m-ethoxy- | D76136 | A833614 | EN300-51418 | m-Ethoxyben

Storage

Room temperature

Shipped In

Normal

Descripción general

3-Ethoxybenzoic acid is a xenobiotic compound.

Specifications

Sinónimos

3-Ethoxybenzoate | C02363 | FT-0654018 | Q27103447 | BBL036980 | EINECS 210-690-7 | UNII-JLG9W27PYL | 3-Ethoxybenzoicacid | CHEBI:27990 | OW7 | 3-Ethoxybenzoic acid, 97% | FT-0615633 | Benzoic acid, m-ethoxy- | D76136 | A833614 | EN300-51418 | m-Ethoxyben

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

504752264

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752264

Sonrisas canónicas

CCOC1=CC=CC(=C1)C(=O)O

IUPAC Name

3-ethoxybenzoic acid

InChIKey

DTFQMPQJMDEWKJ-UHFFFAOYSA-N

INCHI

1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)

Isómeros SMILES

CCOC1=CC=CC(=C1)C(=O)O

WGK Alemania

3

Peso molecular

166.2

Reaxy-Rn

509159

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=509159&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Phenoxy compound - Phenol ether - Benzoyl - Alkyl aryl ether - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: 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: ethoxybenzoic 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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 136-140°C
• Peso molecular: 166.170 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 156.000
• 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 ≥97% 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 621-51-2, the molecular formula is C9H10O3, and the molecular weight is 166.2 g/mol. InChIKey DTFQMPQJMDEWKJ-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.