Benzyl Phenyl Ether - ≥98%(GC) , CAS No.946-80-5

CAS: 946-80-5 Cat. No.: B153000 Formula: C₁₃H₁₂O Molecular Weight: 184.24 EC Number: 628-388-2

GRADE & PURITY ≥98%(GC)

Synonyms

phenylmethoxybenzene | A845040 | Benzyl phenyl ether, Pract. | 1-(Benzyloxy)benzene-4-D | Phenyl benzyl ether | AC-21019 | D94730 | Ether, benzyl phenyl | Filociclovir [USAN:INN] | Benzyl phenyl ether | Benzyloxybenzene | benzyloxy-benzene | Anisole, .alp

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Benzyl phenyl ether is a reactive organic oxygenate, containing ether as functional group, present in subbituminous and bituminous coals. It reacts with aluminium bromide in chlorobenzene solution to afford a mixture of phenol, o-benzyl phenol and dichlorodiphenylmethane. It is a useful as model compound in catalytic chemistry to represent the a-O4 ether bond in lignin and coal. It contains a weak ether bond of 234kJ/mol and belongs to the most thermo-labile compounds in lignin and low rank coal. Influence of alkali carbonates, common additives in biomass conversion, on the reaction pathways of BPE in superheated water has been reported

Specifications

Synonyms

phenylmethoxybenzene | A845040 | Benzyl phenyl ether, Pract. | 1-(Benzyloxy)benzene-4-D | Phenyl benzyl ether | AC-21019 | D94730 | Ether, benzyl phenyl | Filociclovir [USAN:INN] | Benzyl phenyl ether | Benzyloxybenzene | benzyloxy-benzene | Anisole, .alp

Specifications & Purity

≥98%(GC)

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504754523
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754523
• Canonical Smiles: C1=CC=C(C=C1)COC2=CC=CC=C2
• IUPAC Name: phenoxymethylbenzene
• InChIKey: BOTNYLSAWDQNEX-UHFFFAOYSA-N
• INCHI: 1S/C13H12O/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10H,11H2
• Isomeric SMILES: C1=CC=C(C=C1)COC2=CC=CC=C2
• WGK Germany: 3
• Molecular Weight: 184.24
• Reaxy-Rn: 2045713
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2045713&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Alkyl aryl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Sensitivity: Moisture & heat sensitive
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 288 °C
• Melt Point(°C): 39 °C
• Molecular Weight: 184.230 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 184.089 Da
• Monoisotopic Mass: 184.089 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 143.000
• 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

Frequently Asked Questions

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 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 946-80-5, the molecular formula is C13H12O, and the molecular weight is 184.24 g/mol. InChIKey BOTNYLSAWDQNEX-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.