2-ethoxy-4-fluorobenzoic acid - ≥97% , CAS No.1233541-55-3

CAS: 1233541-55-3 Cat. No.: E627608 Formula: C₉H₉FO₃ Molecular Weight: 184.17 PubChem CID: 89643934

GRADE & PURITY ≥97%

Synonyms

2-Ethoxy-4-fluorobenzoic acid | 1233541-55-3 | 2-Ethoxy-4-fluorobenzoicacid | 2-ethoxy-4-fluoro-benzoic acid | SCHEMBL15048810 | BS-43234 | D79235 | A1-03437

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-Ethoxy-4-fluorobenzoic acid | 1233541-55-3 | 2-Ethoxy-4-fluorobenzoicacid | 2-ethoxy-4-fluoro-benzoic acid | SCHEMBL15048810 | BS-43234 | D79235 | A1-03437

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC1=C(C=CC(=C1)F)C(=O)O
• IUPAC Name: 2-ethoxy-4-fluorobenzoic acid
• InChIKey: WHVUGPXBYGXZCU-UHFFFAOYSA-N
• INCHI: 1S/C9H9FO3/c1-2-13-8-5-6(10)3-4-7(8)9(11)12/h3-5H,2H2,1H3,(H,11,12)
• Isomeric SMILES: CCOC1=C(C=CC(=C1)F)C(=O)O
• PubChem CID: 89643934
• Molecular Weight: 184.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 4-halobenzoic acids Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Fluorobenzenes Alkyl aryl ethers Aryl fluorides Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Halobenzene - Fluorobenzene - Alkyl aryl ether - Aryl fluoride - Aryl halide - Ether - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
• 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

• Molecular Weight: 184.160 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 184.054 Da
• Monoisotopic Mass: 184.054 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 184.000
• 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

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

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 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 1233541-55-3, the molecular formula is C9H9FO3, and the molecular weight is 184.17 g/mol. InChIKey WHVUGPXBYGXZCU-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.