1-(Chloromethyl)-4-phenoxybenzene - ≥95% , CAS No.4039-92-3

CAS: 4039-92-3 Cat. No.: C589025 Molecular Weight: 218.68

GRADE & PURITY ≥95%

Synonyms

AKOS009158701 | O10320 | AB91126 | SCHEMBL510124 | 1-(chloromethyl)-4-(phenyloxy)benzene | EN300-1870225 | AS-49965 | DTXSID50334524 | 1-chloromethyl-4-phenoxybenzene | 1-Chloromethyl-4-phenoxy-benzene | 1-(Chloromethyl)-4-phenoxybenzene # | A873356 | 4-p

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

AKOS009158701 | O10320 | AB91126 | SCHEMBL510124 | 1-(chloromethyl)-4-(phenyloxy)benzene | EN300-1870225 | AS-49965 | DTXSID50334524 | 1-chloromethyl-4-phenoxybenzene | 1-Chloromethyl-4-phenoxy-benzene | 1-(Chloromethyl)-4-phenoxybenzene # | A873356 | 4-p

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)OC2=CC=C(C=C2)CCl
• IUPAC Name: 1-(chloromethyl)-4-phenoxybenzene
• InChIKey: IATNZRYVIRYKDJ-UHFFFAOYSA-N
• INCHI: 1S/C13H11ClO/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H,10H2
• Isomeric SMILES: C1=CC=C(C=C1)OC2=CC=C(C=C2)CCl
• Molecular Weight: 218.68
• Reaxy-Rn: 2049422
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2049422&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Benzyl chlorides Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenoxy compound - Benzyl halide - Benzyl chloride - Phenol ether - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 218.680 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 218.05 Da
• Monoisotopic Mass: 218.05 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 169.000
• 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