4-フェノキシベンゾニトリル - ≥98%以上(GC) , CAS No.3096-81-9

CAS: 3096-81-9 Cat. No.: P160080 分子式: C₁₃H₉NO 分子量: 195.22 Beilstein Registry Number: 10(4)442 EC番号: 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

ノーマル

概要

4-フェノキシベンゾニトリルは、4-クロロベンゾニトリルとフェノールのトリス（3,6-ジオキサヘプチル）アミン触媒求核芳香族置換反応から調製できる。また、4-シアノフェノール、ヨードベンゼン、CsF/クリノプチロライト（CsF/CP）をDMSO中で反応させることによっても調製できる。

応用例

4-フェノキシベンゾニトリルは、5-(4-フェノキシ)フェニルテトラゾールの合成に使用できる。

Specifications

同義語

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

仕様と純度

≥98%以上(GC)

保管条件

Room temperature

入荷

ノーマル

純度

≥98%(GC)

名前と識別子

パブケム・シド

488187967

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488187967

カノニカル・スマイル

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

異性体SMILES

C1=CC=C(C=C1)OC2=CC=C(C=C2)C#N

WGKドイツ

3

PubChem CID

137821

分子量

195.22

Beilstein

10(4)442

Reaxy-Rn

2578538

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: Soluble in Methanol
• 引火点（°F）: 230 °F
• 引火点（°C）: 110 °C
• 沸点（°C）: 174 °C/4 mmHg
• 融点（°C）: 42-46 °C
• 分子量: 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

よくある質問

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.