Ethyl 2-(4-fluorophenyl)-2-hydroxyacetate - ≥97% , CAS No.7550-03-0

CAS: 7550-03-0 Cat. No.: E1353892 Summenformel: C₁₀H₁₁FO₃ Molekulargewicht: 198.19 PubChem CID: 111010

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: CCOC(=O)C(C1=CC=C(C=C1)F)O
• IUPAC Name: ethyl 2-(4-fluorophenyl)-2-hydroxyacetate
• InChIKey: CNCGHQKCIUHNRW-UHFFFAOYSA-N
• INCHI: 1S/C10H11FO3/c1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h3-6,9,12H,2H2,1H3
• Isomere SMILES: CCOC(=O)C(C1=CC=C(C=C1)F)O
• PubChem CID: 111010
• Molekulargewicht: 198.19

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aryl fluorides Secondary alcohols Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aryl halide - Aryl fluoride - Secondary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alcohol - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 198.190 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 198.069 Da
• Monoisotopic Mass: 198.069 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 188.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1