4-Methoxybenzyl Chloride - ≥98%(GC)(T),stabilized with Potassium carbonate , CAS No.824-94-2

CAS: 824-94-2 Cat. No.: M491599 Molecular Weight: 156.61 Beilstein Registry Number: 6(4)2137 EC Number: 212-540-6

GRADE & PURITY ≥98%(GC)(T), stabilized with Potassium carbonate

Synonyms

4methoxybenzyl chloride | 4-Methoxybenzyl chloride | 4-methoxy-benzyl chloride | DTXSID20231718 | EINECS 212-540-6 | NSC172955 | NSC-172955 | para-methoxybenzylchloride | W-104172 | 1-(chloro methyl)-4-methoxybenzene | Benzene, 1-(chloromethyl)-4-methoxy-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

4-Methoxybenzyl chloride can be used as a reactant:
To synthesize 4-methoxybenzyl esters by reacting with cyclic anhydrides.
In the mono-alkylation of trans-1,2-diaminocyclohexane.
It can also be used as a:
Protecting group for amino acids during peptide synthesis using triethylamine as a base.
Co-catalyst in the intramolecular carboamination of aminodienes to N-heterocyclesvia benzyl-group transfer.

Specifications

Synonyms

4methoxybenzyl chloride | 4-Methoxybenzyl chloride | 4-methoxy-benzyl chloride | DTXSID20231718 | EINECS 212-540-6 | NSC172955 | NSC-172955 | para-methoxybenzylchloride | W-104172 | 1-(chloro methyl)-4-methoxybenzene | Benzene, 1-(chloromethyl)-4-methoxy-

Specifications & Purity

≥98%(GC)(T), stabilized with Potassium carbonate

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)(T)

Names and Identifiers

• Pubchem Sid: 504754474
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754474
• Canonical Smiles: COC1=CC=C(C=C1)CCl
• IUPAC Name: 1-(chloromethyl)-4-methoxybenzene
• InChIKey: MOHYOXXOKFQHDC-UHFFFAOYSA-N
• INCHI: 1S/C8H9ClO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)CCl
• Molecular Weight: 156.61
• Beilstein: 6(4)2137
• Reaxy-Rn: 606667
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=606667&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl chlorides
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Benzyl chloride - Phenol ether - Anisole - Alkyl aryl 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 benzyl chlorides. These are organic compounds containing a benzene skeleton substituted with a chloromethyl 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

• Sensitivity: Moisture sensitive；Heat sensitive
• Refractive Index: 1.547
• Flash Point(°F): 228.2 °F
• Flash Point(°C): 109°C
• Boil Point(°C): 127°C/24mmHg
• Molecular Weight: 156.610 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 156.034 Da
• Monoisotopic Mass: 156.034 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 87.300
• 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

References

1. Wenhui Dong, Xinyuan Sun, Qianqian Niu, Yun Zhu, Baokang Jin.  (2024)  Efficient electrochemical synthesis of phenylacetic acid derivatives: Utilizing CO2 for sustainable production.  International Journal of Electrochemical Science,      [PMID:] [10.1016/j.ijoes.2024.100709]