4-Methoxyphenylacetic acid - ≥99% , CAS No.104-01-8

CAS: 104-01-8 Cat. No.: S115483 Molecular Weight: 166.17 Beilstein Registry Number: 1101737 EC Number: 203-166-4

GRADE & PURITY ≥99%

Synonyms

4-Methoxyphenylacetic acid, ReagentPlus(R), 99% | EINECS 203-166-4 | Homoanisate | p-methoxyphenyl acetic acid | 4-methoxyphenylacetate | MFCD00004345 | NSC 27799 | SCHEMBL240822 | BCP27492 | STK498739 | FT-0618952 | Benzeneacetic acid, 4-methoxy- | AC-24

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

4-Methoxyphenylacetic acid belongs to the class of aryl alkanoic acids, with a broad-spectrum of applications, which includes its role as an intermediate in synthetic organic chemistry, building block material for the production of a variety of essential drugs, an additive in the manufacture of unsubstituted indigo dyes and corrosion inhibitor for aluminum in acidic and alkaline solutions. It is a structural analog of 2-(4-methoxyphenoxy)propanoic acid, reported to occur in cocoa products

4-Methoxyphenylacetic acid can be used:

•To prepare methyl 4-methoxyphenylacetate by esterification with dimethyl carbonate using mesoporous sulfated zirconia catalyst.

•As a ligand to synthesize pharmacologically important dinuclear gallium(III) and phenyltin(IV) carboxylate metal complexes.

•As a reactant to synthesize hydroxylated (E)-stilbenes by reacting with substituted benzaldehydes via Perkin reaction.

Specifications

Synonyms

4-Methoxyphenylacetic acid, ReagentPlus(R), 99% | EINECS 203-166-4 | Homoanisate | p-methoxyphenyl acetic acid | 4-methoxyphenylacetate | MFCD00004345 | NSC 27799 | SCHEMBL240822 | BCP27492 | STK498739 | FT-0618952 | Benzeneacetic acid, 4-methoxy- | AC-24

Specifications & Purity

≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504751429
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751429
• Canonical Smiles: COC1=CC=C(C=C1)CC(=O)O
• IUPAC Name: 2-(4-methoxyphenyl)acetic acid
• InChIKey: NRPFNQUDKRYCNX-UHFFFAOYSA-N
• INCHI: 1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• Isomeric SMILES: COC1=CC=C(C=C1)CC(=O)O
• WGK Germany: 3
• RTECS: AI8960000
• Molecular Weight: 166.17
• Beilstein: 1101737
• Reaxy-Rn: 1101737
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1101737&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 Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - 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: monocarboxylic acid - monomethoxybenzene

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

Associated Targets(Human)

N9 (414 Activities)

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SK-MEL-2 (46422 Activities)

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SK-OV-3 (52876 Activities)

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XF498 (12972 Activities)

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A549 (127892 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in Methanol very faint turbidity
• Sensitivity: heat sensitive
• Boil Point(°C): 140 °C/3 mmHg
• Melt Point(°C): 85-88°C
• Molecular Weight: 166.170 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 148.000
• 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

References

1. Zhenyuan Mei, Yu Cai, Zizheng Tong, Dongwen Zou, Hongyang Li, Jingyan Liu, Meimei Zhu, Yudan Liang, Hong Meng, Yaowu He.  (2025)  All-in-One Complementary Electrochromism for Ultra-Stable Broadband Smart Windows.  ACS Applied Materials & Interfaces,      [PMID:41264915] [10.1021/acsami.5c16749]