Ethyl 2,3,4,5-Tetrafluorobenzoate - ≥98%(GC) , CAS No.122894-73-9

CAS: 122894-73-9 Cat. No.: E156468 Peso molecular: 222.14 Número EC: 807-081-9

GRADE & PURITY ≥98%(GC)

Synonyms

A804990 | SCHEMBL2001481 | FT-0642991 | 2,3,4,5-tetrafluorobenzoic acid ethyl ester | 2,3,4,5-Tetrafluoro-benzoic acid ethyl ester | J-004870 | Benzoic acid, 2,3,4,5-tetrafluoro-, ethyl ester | AKOS007930429 | Ethyl 2,3,4,5-Tetrafluoro Benzoate | T2094 |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

A804990 | SCHEMBL2001481 | FT-0642991 | 2, 3, 4, 5-tetrafluorobenzoic acid ethyl ester | 2, 3, 4, 5-Tetrafluoro-benzoic acid ethyl ester | J-004870 | Benzoic acid, 2, 3, 4, 5-tetrafluoro-, ethyl ester | AKOS007930429 | Ethyl 2, 3, 4, 5-Tetrafluoro Benzoate | T2094 |

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 488193585
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193585
• Sonrisas canónicas: CCOC(=O)C1=CC(=C(C(=C1F)F)F)F
• IUPAC Name: ethyl 2,3,4,5-tetrafluorobenzoate
• InChIKey: SBHMXBYMQZRRLC-UHFFFAOYSA-N
• INCHI: 1S/C9H6F4O2/c1-2-15-9(14)4-3-5(10)7(12)8(13)6(4)11/h3H,2H2,1H3
• Isómeros SMILES: CCOC(=O)C1=CC(=C(C(=C1F)F)F)F
• Peso molecular: 222.14
• Reaxy-Rn: 7130601
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7130601&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: 4-halobenzoic acids and derivatives 3-halobenzoic acids and derivatives 2-halobenzoic acids and derivatives Benzoyl derivatives Fluorobenzenes Aryl fluorides Vinylogous halides Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Índice de refracción: 1.44
• Punto de ebullición (°C): 88°C/13mmHg(lit.)
• Peso molecular: 222.140 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 222.03 Da
• Monoisotopic Mass: 222.03 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 236.000
• 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