Ethyl 3-bromo-4-(trifluoromethyl)benzoate - ≥95% , CAS No.1214386-97-6

CAS: 1214386-97-6 Cat. No.: E586637 Peso molecular: 297.07

GRADE & PURITY ≥95%

Synonyms

DS-3504 | CL9020 | DTXSID80673256 | AKOS016002379 | Benzoic acid, 3-bromo-4-(trifluoromethyl)-, ethyl ester | Ethyl 3-bromo-4-(trifluoromethyl)benzoate | A891688 | ETHYL 3-BROMO-4-TRIFLUOROMETHYLBENZOATE | Ethyl3-bromo-4-(trifluoromethyl)benzoate | 121438

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Sinónimos

DS-3504 | CL9020 | DTXSID80673256 | AKOS016002379 | Benzoic acid, 3-bromo-4-(trifluoromethyl)-, ethyl ester | Ethyl 3-bromo-4-(trifluoromethyl)benzoate | A891688 | ETHYL 3-BROMO-4-TRIFLUOROMETHYLBENZOATE | Ethyl3-bromo-4-(trifluoromethyl)benzoate | 121438

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=CC(=C(C=C1)C(F)(F)F)Br
• IUPAC Name: ethyl 3-bromo-4-(trifluoromethyl)benzoate
• InChIKey: WFSHWYNATMAQHP-UHFFFAOYSA-N
• INCHI: 1S/C10H8BrF3O2/c1-2-16-9(15)6-3-4-7(8(11)5-6)10(12,13)14/h3-5H,2H2,1H3
• Isómeros SMILES: CCOC(=O)C1=CC(=C(C=C1)C(F)(F)F)Br
• Peso molecular: 297.07
• Reaxy-Rn: 45298027
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=45298027&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: Trifluoromethylbenzenes 3-halobenzoic acids and derivatives Benzoyl derivatives Bromobenzenes Aryl bromides Carboxylic acid esters Organooxygen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Trifluoromethylbenzene - Benzoyl - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Carboxylic acid ester - Carboxylic acid derivative - Organobromide - Organic oxygen compound - Organofluoride - Organooxygen compound - Alkyl fluoride - Alkyl halide - Hydrocarbon derivative - Organic oxide - Organohalogen 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

• Peso molecular: 297.070 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 295.966 Da
• Monoisotopic Mass: 295.966 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 255.000
• 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