3-Ethoxy-2,6-difluorobenzoic acid - ≥95% , CAS No.651734-62-2

CAS: 651734-62-2 Cat. No.: E1057499 Formula: C₉H₈F₂O₃ Peso molecolare: 202.16 Numero EC: 681-948-8 PubChem CID: 18444708

QUALITÀ & PUREZZA ≥95%

Storage

Room temperature

Specifiche

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

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

IUPAC Name

3-ethoxy-2,6-difluorobenzoic acid

InChIKey

JOQRIDVHSRHQMD-UHFFFAOYSA-N

INCHI

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

Isomeri SMILES

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

PubChem CID

18444708

Peso molecolare

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: 2-halobenzoic acids Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Fluorobenzenes Alkyl aryl ethers Aryl fluorides Vinylogous halides Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 2-halobenzoic acid - 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 - Organic oxygen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 651734-62-2, the molecular formula is C9H8F2O3, and the molecular weight is 202.16 g/mol. InChIKey JOQRIDVHSRHQMD-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.