4-(2-Nitro-4-(trifluoromethyl)phenoxy)phenylboronic acid - ≥98% , CAS No.957062-58-7

CAS: 957062-58-7 Cat. No.: N188759 Peso molecular: 327 PubChem CID: 45933775

GRADE & PURITY ≥98%

Synonyms

AKOS015833477 | (4-(2-Nitro-4-(trifluoromethyl)phenoxy)phenyl)boronic acid | (4-(2-Nitro-4-(trifluoromethyl)-phenoxy)phenyl)boronic acid | 4-[2-Nitro-4-(trifluoromethyl)phenoxy]benzeneboronic acid | 4-(2-Nitro-4-(trifluoromethyl)phenoxy)phenylboronic acid

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AKOS015833477 | (4-(2-Nitro-4-(trifluoromethyl)phenoxy)phenyl)boronic acid | (4-(2-Nitro-4-(trifluoromethyl)-phenoxy)phenyl)boronic acid | 4-[2-Nitro-4-(trifluoromethyl)phenoxy]benzeneboronic acid | 4-(2-Nitro-4-(trifluoromethyl)phenoxy)phenylboronic acid

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: B(C1=CC=C(C=C1)OC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])(O)O
• IUPAC Name: [4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]boronic acid
• InChIKey: LRLZDRJPJDCDMH-UHFFFAOYSA-N
• INCHI: 1S/C13H9BF3NO5/c15-13(16,17)8-1-6-12(11(7-8)18(21)22)23-10-4-2-9(3-5-10)14(19)20/h1-7,19-20H
• Isómeros SMILES: B(C1=CC=C(C=C1)OC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])(O)O
• PubChem CID: 45933775
• Peso molecular: 327

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Trifluoromethylbenzenes Nitrobenzenes Phenoxy compounds Phenol ethers Nitroaromatic compounds Boronic acids Propargyl-type 1,3-dipolar organic compounds Organic metalloid salts Organic oxoazanium compounds Alkyl fluorides Organofluorides Organometalloid compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organic zwitterions
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Trifluoromethylbenzene - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Boronic acid derivative - Boronic acid - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic metalloid salt - Ether - Organic oxoazanium - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organooxygen compound - Organic metalloid moeity - Organohalogen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Alkyl halide - Organic salt - Organic zwitterion - Alkyl fluoride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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: 327.020 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 327.053 Da
• Monoisotopic Mass: 327.053 Da
• Topological Polar Surface Area: 95.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 409.000
• 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

XLogP3