2-Ethoxybenzoic acid - ≥98% , CAS No.134-11-2

CAS: 134-11-2 Cat. No.: E109278 Molecular Weight: 166.17 Beilstein Registry Number: 2691039 EC Number: 205-130-3

GRADE & PURITY ≥98%

Synonyms

AKOS000103127 | W-108289 | Benzoic acid, o-ethoxy- | Benzoic acid, ethoxy- | 2-Ethoxybenzoic acid | 2-Ethoxy-benzoic Acid | AC-2854 | 5IN9FDI7TT | EINECS 205-130-3 | EN300-20425 | InChI=1/C9H10O3/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11 | Z104

Storage

Room temperature

Shipped In

Normal

Overview

2-Ethoxybenzoic acid is dental cement. It is root-end filling material and prevents the entry of root-canal pathogens into periapical regions
2-Ethoxybenzoic acid was used in thermally induced solvent-free reactions of Ph3Bi with a series of thiols and carboxylic acids

Specifications

Synonyms

AKOS000103127 | W-108289 | Benzoic acid, o-ethoxy- | Benzoic acid, ethoxy- | 2-Ethoxybenzoic acid | 2-Ethoxy-benzoic Acid | AC-2854 | 5IN9FDI7TT | EINECS 205-130-3 | EN300-20425 | InChI=1/C9H10O3/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H, 2H2, 1H3, (H, 10, 11 | Z104

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504754138
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754138
• Canonical Smiles: CCOC1=CC=CC=C1C(=O)O
• IUPAC Name: 2-ethoxybenzoic acid
• InChIKey: XDZMPRGFOOFSBL-UHFFFAOYSA-N
• INCHI: 1S/C9H10O3/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
• Isomeric SMILES: CCOC1=CC=CC=C1C(=O)O
• WGK Germany: 3
• Molecular Weight: 166.17
• Beilstein: 2691039
• Reaxy-Rn: 2691039
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2691039&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: 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
• 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

Associated Targets(Human)

NR1H2 Tchem LXR-beta (3841 Activities)

Discover Target: NR1H2

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: 95% ethanol: soluble5%, clear, colorless to yellow
• Refractive Index: 1.54
• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Boil Point(°C): 174-176°C
• Melt Point(°C): 19.3-19.5°C
• Molecular Weight: 166.170 g/mol
• XLogP3: 2.000
• 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

References

1. Yang Tian, Dong-Ye Zhou, Wen-Li Jiang, Zun-Pan She, Yongfei Li, Chun-Yan Li.  (2020)  Novel near-infrared fluorescence probe with large Stokes shift for monitoring CCl4-induced toxic hepatitis.  TALANTA,      [PMID:33303166] [10.1016/j.talanta.2020.121720]