Ethyl 3-(4-fluorophenyl)-2,2-dimethylpropanoate - ≥95% , CAS No.676621-95-7

CAS: 676621-95-7 Cat. No.: E1028636 Formula: C₁₃H₁₇FO₂ Peso molecolare: 224.28 PubChem CID: 69423048

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: CCOC(=O)C(C)(C)CC1=CC=C(C=C1)F
• IUPAC Name: ethyl 3-(4-fluorophenyl)-2,2-dimethylpropanoate
• InChIKey: IIYWOHWSAOGQHF-UHFFFAOYSA-N
• INCHI: 1S/C13H17FO2/c1-4-16-12(15)13(2,3)9-10-5-7-11(14)8-6-10/h5-8H,4,9H2,1-3H3
• Isomeri SMILES: CCOC(=O)C(C)(C)CC1=CC=C(C=C1)F
• PubChem CID: 69423048
• Peso molecolare: 224.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Fluorobenzenes Fatty acid esters Aryl fluorides Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Fatty acid ester - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Fatty acyl - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organohalogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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: 224.270 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 224.121 Da
• Monoisotopic Mass: 224.121 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 230.000
• 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