2-Ethylbenzoic acid - ≥97% , CAS No.612-19-1

CAS: 612-19-1 Cat. No.: E134508 Formula: C₂H₅C₆H₄CO₂H Molecular Weight: 150.17 EC Number: 628-131-4

GRADE & PURITY ≥97%

Synonyms

2-Ethylbenzoicacidethylester|ethylbenzoic acid|Benzoic acid, ethyl-|O-ETHYLBENZOIC ACID|2-Ethylbenzoic acid|2-Ethyl-benzoic acid|2-Ethylbenzoicacid|Benzoic acid, 2-ethyl-|benzoic acid,2-ethyl-

Storage

Room temperature

Shipped In

Normal

Overview

2-Ethylbenzoic acid has been employed as substrate for microbial asymmetric synthesis of (S)-3-methylphthalide; And it was used in synthesis of γ-lactones2 and bis(2-ethylbenzoyl)peroxide

Specifications

Synonyms

2-Ethylbenzoicacidethylester | ethylbenzoic acid | Benzoic acid, ethyl- | O-ETHYLBENZOIC ACID | 2-Ethylbenzoic acid | 2-Ethyl-benzoic acid | 2-Ethylbenzoicacid | Benzoic acid, 2-ethyl- | benzoic acid,2-ethyl-

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

Pubchem Sid

488183241

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488183241

Canonical Smiles

CCC1=CC=CC=C1C(=O)O

IUPAC Name

2-ethylbenzoic acid

InChIKey

CGMMPMYKMDITEA-UHFFFAOYSA-N

INCHI

1S/C9H10O2/c1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,2H2,1H3,(H,10,11)

Isomeric SMILES

CCC1=CC=CC=C1C(=O)O

WGK Germany

3

Molecular Weight

150.17

Reaxy-Rn

971591

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=971591&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: 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: 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

Chemical and Physical Properties

• Boil Point(°C): 259 °C
• Melt Point(°C): 62-66°C
• Molecular Weight: 150.170 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• 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: 142.000
• 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