4-Bromo-2-phenoxybenzonitrile - ≥98% , CAS No.875664-25-8

CAS: 875664-25-8 Cat. No.: B734192 Summenformel: C₁₃H₈BrNO Molekulargewicht: 274.11 PubChem CID: 57436665

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC=C(C=C1)OC2=C(C=CC(=C2)Br)C#N
• IUPAC Name: 4-bromo-2-phenoxybenzonitrile
• InChIKey: WFMNRTXOZNBDSV-UHFFFAOYSA-N
• INCHI: 1S/C13H8BrNO/c14-11-7-6-10(9-15)13(8-11)16-12-4-2-1-3-5-12/h1-8H
• Isomere SMILES: C1=CC=C(C=C1)OC2=C(C=CC(=C2)Br)C#N
• Alternative CAS-Nummer: 875664-25-8
• PubChem CID: 57436665
• Molekulargewicht: 274.11

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromodiphenyl ethers
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Benzonitriles Bromobenzenes Aryl bromides Nitriles Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromodiphenyl ether - Diaryl ether - Benzonitrile - Phenoxy compound - Phenol ether - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Nitrile - Carbonitrile - Ether - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as bromodiphenyl ethers. These are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 274.110 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 272.979 Da
• Monoisotopic Mass: 272.979 Da
• Topological Polar Surface Area: 33.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 266.000
• 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