4-Phenoxybenzonitrile - ≥98%(GC) , CAS No.3096-81-9

CAS: 3096-81-9 Cat. No.: P160080 Fórmula: C₁₃H₉NO Peso molecular: 195.22 Beilstein Registry Number: 10(4)442 Número CE: 625-203-7 PubChem CID: 137821

GRADE & PURITY ≥98%(GC)

Synonyms

DTXSID90184949 | MFCD00017346 | 2-benzylsulfonylaceticacid | SY027466 | A876058 | 4-Phenoxybenzonitrile, 96% | Benzonitrile, 4-phenoxy- | SCHEMBL378478 | CL8218 | FT-0634665 | 4-Cyanodiphenyl Ether | 4-Phenoxybenzonitrile | AM83046 | EN300-134589 | P1649

Storage

Room temperature

Shipped In

Normal

Visão geral

4-Phenoxybenzonitrile can be prepared from the tris(3,6-dioxaheptyl)amine-catalyzed nucleophilic aromatic substitution reaction of 4-chlorobenzonitrile with phenol. It can also be prepared by reacting 4-cyanophenol, iodobenzene and CsF/Clinoptilolite (CsF/CP) in DMSO.

Application：

4-Phenoxybenzonitrile may be used to synthesize 5-(4-phenoxy)phenyltetrazole.

Specifications

Sinónimos

DTXSID90184949 | MFCD00017346 | 2-benzylsulfonylaceticacid | SY027466 | A876058 | 4-Phenoxybenzonitrile, 96% | Benzonitrile, 4-phenoxy- | SCHEMBL378478 | CL8218 | FT-0634665 | 4-Cyanodiphenyl Ether | 4-Phenoxybenzonitrile | AM83046 | EN300-134589 | P1649

Especificações e pureza

≥98%(GC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%(GC)

Nomes e identificadores

• Pubchem Sid: 488187967
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187967
• Sorrisos canónicos: C1=CC=C(C=C1)OC2=CC=C(C=C2)C#N
• IUPAC Name: 4-phenoxybenzonitrile
• InChIKey: UYHCIOZMFCLUDP-UHFFFAOYSA-N
• INCHI: 1S/C13H9NO/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H
• SMILES isoméricas: C1=CC=C(C=C1)OC2=CC=C(C=C2)C#N
• WGK Alemanha: 3
• PubChem CID: 137821
• Peso molecular: 195.22
• Beilstein: 10(4)442
• Reaxy-Rn: 2578538

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Benzonitriles Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenoxy compound - Phenol ether - Benzonitrile - Nitrile - Carbonitrile - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Solubilidade: Soluble in Methanol
• Ponto de inflamação (°F): 230 °F
• Ponto de inflamação (°C): 110 °C
• Ponto de ebulição (°C): 174 °C/4 mmHg
• Ponto de fusão (°C): 42-46 °C
• Peso molecular: 195.220 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 195.068 Da
• Monoisotopic Mass: 195.068 Da
• Topological Polar Surface Area: 33.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 228.000
• 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

Referências

1. Di Meng, Jing Xue, Yufan Zhang, Tianjiao Liu, Chuncheng Chen, Wenjing Song, Jincai Zhao.  (2023)  Covalent organic frameworks editing for efficient metallaphotoredox catalytic carbon–oxygen cross coupling of aryl halides with alcohols.  Catalysis Science & Technology,  13  (5): (1518-1526).  [PMID:] [10.1039/D2CY01535H]

2. Ganchang Lei, Jiayin Wang, Xinhui Liu, Shiping Wang, Lijuan Shen, Shijing Liang, Yingying Zhan, Lilong Jiang.  (2025)  Atom-Economical Insertion of Hydrogen and Sulfur into Carbon-Nitrogen Triple Bonds Using H2S via Synergistic C-N Sites.  EES Catalysis,      [PMID:] [10.1039/D5EY00110B]

Perguntas frequentes

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 3096-81-9, the molecular formula is C13H9NO, and the molecular weight is 195.22 g/mol. InChIKey UYHCIOZMFCLUDP-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.