4-Methoxyphenylacetyl chloride - ≥98% , CAS No.4693-91-8

CAS: 4693-91-8 Cat. No.: M163057 Molecular Weight: 184.62 Beilstein Registry Number: 908061 EC Number: 922-515-8

GRADE & PURITY ≥98%

Synonyms

4-Methoxyphenylacetyl chloride | SCHEMBL226124 | 4-methoxyphenyl acetyl chloride | AKOS009157100 | (p-Methoxyphenyl)acetyl chloride | 2-(4-methoxyphenyl)acetyl chloride | FT-0618956 | 4-Methoxyphenylacetyl chloride, 98% | 4-methoxyphenylacetylchloride | 4

Storage

Room temperature

Shipped In

Normal

Overview

4-Methoxyphenylacetyl chloride may be used in the synthesis of: . substituted spiro[4.5]decane . 1-(4′-hydroxybenzyl)-6, 7-dihydroxy-1, 2, 3, 4-tetrahydroisoquinoline (higenamine), a cardiotonic principle of aconite root . 2,5-naphthyridine . (R)-(+)-nor-roefractine

Specifications

Synonyms

4-Methoxyphenylacetyl chloride | SCHEMBL226124 | 4-methoxyphenyl acetyl chloride | AKOS009157100 | (p-Methoxyphenyl)acetyl chloride | 2-(4-methoxyphenyl)acetyl chloride | FT-0618956 | 4-Methoxyphenylacetyl chloride, 98% | 4-methoxyphenylacetylchloride | 4

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)CC(=O)Cl
• IUPAC Name: 2-(4-methoxyphenyl)acetyl chloride
• InChIKey: CXJOONIFSVSFAD-UHFFFAOYSA-N
• INCHI: 1S/C9H9ClO2/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)CC(=O)Cl
• WGK Germany: 3
• Molecular Weight: 184.62
• Beilstein: 908061
• Reaxy-Rn: 908061
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=908061&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Acyl chlorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Acyl chloride - Acyl halide - Ether - Organic oxygen compound - Organohalogen compound - Carbonyl group - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

• Refractive Index: 1.54
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 143 °C/10 mmHg
• Molecular Weight: 184.620 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 184.029 Da
• Monoisotopic Mass: 184.029 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 151.000
• 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