Ethyl 4-bromo-2-fluorobenzoylformate - ≥95% , CAS No.668970-56-7

CAS: 668970-56-7 Cat. No.: E1024792 Summenformel: C₁₀H₈BrFO₃ Molekulargewicht: 275.08 PubChem CID: 24722240

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

CCOC(=O)C(=O)C1=C(C=C(C=C1)Br)F

IUPAC Name

ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate

InChIKey

BLKGEPVEYOTFQN-UHFFFAOYSA-N

INCHI

1S/C10H8BrFO3/c1-2-15-10(14)9(13)7-4-3-6(11)5-8(7)12/h3-5H,2H2,1H3

Isomere SMILES

CCOC(=O)C(=O)C1=C(C=C(C=C1)Br)F

PubChem CID

24722240

Molekulargewicht

275.08

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Aryl ketones Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Alpha-keto acids and derivatives Vinylogous halides Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoyl - Aryl ketone - Bromobenzene - Fluorobenzene - Halobenzene - Alpha-keto acid - Aryl bromide - Aryl fluoride - Aryl halide - Keto acid - Vinylogous halide - Ketone - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organohalogen compound - Organobromide - Organofluoride - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 275.070 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 273.964 Da
• Monoisotopic Mass: 273.964 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 257.000
• 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