Description

Methyl 2-(4-benzyloxyphenyl)acetate (CAS No. 68641-16-7) is a high-purity organic compound with the molecular formula C₁₆H₁₆O₃. This ester derivative, also known by its IUPAC name methyl 2-(4-phenylmethoxyphenyl)acetate, is a valuable intermediate in pharmaceutical and fine chemical synthesis. It features a benzyloxy-substituted phenylacetate structure, making it useful for further functionalization in medicinal chemistry and material science applications. The compound is supplied as a crystalline solid or neat liquid (depending on storage conditions) with ≥95% purity (GC), ensuring consistency for research and industrial use. Proper storage under inert atmosphere at 2-8°C is recommended to maintain stability.

Key Specifications:
– Molecular Weight: 256.30 g/mol
– Appearance: White to off-white crystalline powder
– Melting Point: ~45-50°C (literature value)
– Boiling Point: ~360°C (estimated)
– Solubility: Soluble in organic solvents (DMSO, methanol, ethanol, ethyl acetate); insoluble in water
– Hazard Codes: Xi (Irritant)

Properties

• CAS Number: 68641-16-7
• Complexity: 263
• IUPAC Name: methyl 2-(4-benzyloxyphenyl)acetate
• InChI: InChI=1S/C16H16O3/c1-18-16(17)11-13-7-9-15(10-8-13)19-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
• InChI Key: OUWFDISHMBDYON-UHFFFAOYSA-N
• Exact Mass: 256.109944368
• Molecular Formula: C16H16O3
• Molecular Weight: 256.30
• SMILES: COC(=O)CC1=CC=C(C=C1)OCC2=CC=CC=C2
• Topological: 35.5
• Monoisotopic Mass: 256.109944368
• Synonyms: methyl 2-(4-benzyloxyphenyl)acetate, 660-170-2, 68641-16-7, methyl 2-(4-(benzyloxy)phenyl)acetate, Methyl 4-benzyloxyphenylacetate, 4-Benzyloxyphenylacetic acid methyl ester, methyl 2-(4-phenylmethoxyphenyl)acetate, methyl 4-(benzyloxy)phenylacetate, Methyl4-benzyloxyphenylacetate, MFCD00157061, methyl 2-[4-(benzyloxy)phenyl]acetate, 4-(benzyloxyphenyl)acetic acid methyl ester, (4-benzyloxy-phenyl)-acetic acid methyl ester, SCHEMBL392863, SCHEMBL11372251, DTXSID60373464, methyl (4-benzyloxyphenyl)acetate, Methyl 4-(benzyloxyphenyl)acetate, Methyl[4-(benzyloxy)phenyl]acetate, methyl [4-(benzyloxy)phenyl]acetate, methyl2-(4-(benzyloxy)phenyl)acetate, AKOS016014281, AC-6497, DS-6236, FB70559, SY109576, 4-Benzyloxyphenylacetic acid, methyl ester, DB-004207, CS-0150707, Para-benzyloxy phenyl acetic acid methyl ester, 2-(4-Benzyloxyphenyl)-acetic Acid Methyl Ester, EN300-1657603, Z26046164

Application

This compound serves as a key synthetic intermediate for non-steroidal anti-inflammatory drugs (NSAIDs) and other bioactive molecules. Researchers utilize it in the development of COX-2 inhibitors and other phenylacetic acid derivatives. The benzyloxy protecting group allows selective modification of the aromatic ring system in multi-step syntheses. It has shown utility in material science as a precursor for liquid crystals and photoactive polymers.

Safety and Hazards

GHS Hazard Statements

• H400 (97.4%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

Precautionary Statements

• P273, P391, and P501

Hazard Classes and Categories

• Aquatic Acute 1 (97.4%)

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