Ethyl 4-bromo-2-fluorobenzoate - ≥98% , CAS No.474709-71-2

CAS: 474709-71-2 Cat. No.: E589211 Fórmula: C₉H₈O₂FBr Peso molecular: 247.06 Número EC: 812-997-7

GRADE & PURITY ≥98%

Synonyms

AMY6556 | Benzoic acid, 4-bromo-2-fluoro-, ethyl ester | FT-0707353 | SY114529 | A856625 | AKOS009165558 | Ethyl 4-bromo-2-fluorobenzoate | ethyl 4-bromo-2-fluoro-benzoate | Ethyl4-bromo-2-fluorobenzoate | MFCD06204444 | MVDINIAYLXTBKB-UHFFFAOYSA-N | DTXS

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Sinónimos

AMY6556 | Benzoic acid, 4-bromo-2-fluoro-, ethyl ester | FT-0707353 | SY114529 | A856625 | AKOS009165558 | Ethyl 4-bromo-2-fluorobenzoate | ethyl 4-bromo-2-fluoro-benzoate | Ethyl4-bromo-2-fluorobenzoate | MFCD06204444 | MVDINIAYLXTBKB-UHFFFAOYSA-N | DTXS

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature,Desiccated

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 508809568
• Sonrisas canónicas: CCOC(=O)C1=C(C=C(C=C1)Br)F
• IUPAC Name: ethyl 4-bromo-2-fluorobenzoate
• InChIKey: MVDINIAYLXTBKB-UHFFFAOYSA-N
• INCHI: 1S/C9H8BrFO2/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2H2,1H3
• Isómeros SMILES: CCOC(=O)C1=C(C=C(C=C1)Br)F
• CAS alternativo: 474709-71-2
• Peso molecular: 247.06
• Reaxy-Rn: 10337507
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10337507&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 2-halobenzoic acids and derivatives Benzoyl derivatives Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Vinylogous halides Carboxylic acid esters Organooxygen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Bromobenzene - Halobenzene - Fluorobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organic oxygen compound - Organofluoride - Organooxygen compound - Organic oxide - 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: 247.060 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 245.969 Da
• Monoisotopic Mass: 245.969 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 186.000
• 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