Ethyl 4-ethoxy-2,5-difluorobenzoate - ≥98% , CAS No.1823562-23-7

CAS: 1823562-23-7 Cat. No.: E937542 Summenformel: C₁₁H₁₂F₂O₃ Molekulargewicht: 230.21 PubChem CID: 99769864

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

Kanonisches Lächeln

CCOC1=C(C=C(C(=C1)F)C(=O)OCC)F

IUPAC Name

ethyl 4-ethoxy-2,5-difluorobenzoate

InChIKey

RVWADNZJDDJOEQ-UHFFFAOYSA-N

INCHI

1S/C11H12F2O3/c1-3-15-10-6-8(12)7(5-9(10)13)11(14)16-4-2/h5-6H,3-4H2,1-2H3

Isomere SMILES

CCOC1=C(C=C(C(=C1)F)C(=O)OCC)F

PubChem CID

99769864

Molekulargewicht

230.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: 3-halobenzoic acids and derivatives 2-halobenzoic acids and derivatives Phenoxy compounds Phenol ethers Benzoyl derivatives Fluorobenzenes Alkyl aryl ethers Aryl fluorides Vinylogous halides Carboxylic acid esters Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Halobenzene - Fluorobenzene - Alkyl aryl ether - Aryl fluoride - Aryl halide - Vinylogous halide - Carboxylic acid ester - Ether - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 230.210 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 230.075 Da
• Monoisotopic Mass: 230.075 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 235.000
• 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