ethyl 2-(4-bromo-3-fluoro-phenyl)acetate - ≥97% , CAS No.1296223-82-9

CAS: 1296223-82-9 Cat. No.: E680911 Peso molecular: 261.089 Número EC: 835-651-7 PubChem CID: 71757032

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)CC1=CC(=C(C=C1)Br)F
• IUPAC Name: ethyl 2-(4-bromo-3-fluorophenyl)acetate
• InChIKey: YZJBHWNZBXGCQK-UHFFFAOYSA-N
• INCHI: 1S/C10H10BrFO2/c1-2-14-10(13)6-7-3-4-8(11)9(12)5-7/h3-5H,2,6H2,1H3
• Isómeros SMILES: CCOC(=O)CC1=CC(=C(C=C1)Br)F
• PubChem CID: 71757032
• Peso molecular: 261.089

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Bromobenzenes Aryl fluorides Aryl bromides Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Fluorobenzene - Aryl bromide - Aryl halide - Aryl fluoride - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organobromide - Organohalogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 261.089 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 259.985 Da
• Monoisotopic Mass: 259.985 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 199.000
• 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