2,3-Difluoro-4-ethoxybenzoic acid - ≥97% , CAS No.124728-45-6

CAS: 124728-45-6 Cat. No.: E690683 Formule: C₉H₈F₂O₃ Poids moléculaire: 202.16 Numéro CE: 642-484-1 PubChem CID: 2769400

GRADE & PURITY ≥97%

Synonyms

4-Ethoxy-2,3-Difluoro-Benzoic Acid | Benzoic acid, 4-ethoxy-2,3-difluoro- (9CI)

Storage

Room temperature

Specifications

Synonymes

4-Ethoxy-2,3-Difluoro-Benzoic Acid | Benzoic acid, 4-ethoxy-2,3-difluoro- (9CI)

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Pureté

≥97%

Noms et identifiants

Sourires canoniques

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

IUPAC Name

4-ethoxy-2,3-difluorobenzoic acid

InChIKey

KMFHBAZUQFJVKK-UHFFFAOYSA-N

INCHI

1S/C9H8F2O3/c1-2-14-6-4-3-5(9(12)13)7(10)8(6)11/h3-4H,2H2,1H3,(H,12,13)

Isomères SMILES

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

PubChem CID

2769400

Poids moléculaire

202.16

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 3-halobenzoic acids 2-halobenzoic acids Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Fluorobenzenes Alkyl aryl ethers Aryl fluorides Vinylogous halides Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 3-halobenzoic acid - 2-halobenzoic acid - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoic acid - Phenoxy compound - 1-carboxy-2-haloaromatic compound - Phenol ether - Benzoyl - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organofluoride - Organooxygen compound - Organic oxide - Organohalogen compound - 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

Propriétés chimiques et physiques

• Poids moléculaire: 202.150 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 202.044 Da
• Monoisotopic Mass: 202.044 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 210.000
• 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