Acetic acid, chloro-, 2-phenylethyl ester

Base Information

• Chemical Name: Acetic acid, chloro-, 2-phenylethyl ester
• CAS No.: 7476-91-7
• Molecular Formula: C10H11 Cl O2
• Molecular Weight: 198.649
• Hs Code.: 2915400090
• European Community (EC) Number: 231-279-9
• NSC Number: 404412
• UNII: MSE25Q3K8K
• DSSTox Substance ID: DTXSID4064717
• Nikkaji Number: J54.191E
• Wikidata: Q81991772
• Mol file: 7476-91-7.mol

Synonyms:phenethyl 2-chloroacetate;7476-91-7;Phenethyl chloroacetate;Acetic acid, chloro-, 2-phenylethyl ester;2-Phenylethyl chloroacetate;Chloro-acetic acid phenethyl ester;2-phenylethyl 2-chloroacetate;ACETIC ACID, CHLORO-, PHENETHYL ESTER;EINECS 231-279-9;NSC 404412;BRN 2102303;MSE25Q3K8K;Acetic acid, 2-chloro-, 2-phenylethyl ester;NSC-404412;UNII-MSE25Q3K8K;WLN: G1VO2R;2-Phenylethyl chloroacetate #;SCHEMBL2425935;DTXSID4064717;Chloroacetic acid phenethyl ester;NSC404412;AKOS006278996;Chloroacetic acid, 2-phenylethyl ester;AC-18659;AS-76648;CS-0163295;D94805

Chemical Property of Acetic acid, chloro-, 2-phenylethyl ester

Chemical Property:

• Vapor Pressure: 0.00349mmHg at 25°C
• Refractive Index: 1.5500 (estimate)
• Boiling Point: 281.8°C at 760 mmHg
• Flash Point: 135.3°C
• PSA: 26.30000
• Density: 1.167g/cm³
• LogP: 2.01110
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 198.0447573
• Heavy Atom Count: 13
• Complexity: 153

Purity/Quality:

Phenethyl2-chloroacetate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CCOC(=O)CCl

Technology Process of Acetic acid, chloro-, 2-phenylethyl ester

There total 4 articles about Acetic acid, chloro-, 2-phenylethyl ester which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 98.0%

2-phenylethanol (60-12-8) + Chloroacetic anhydride (541-88-8) → chloroacetic acid 2-phenylethyl ester (7476-91-7)

Guidance literature:

Chloroacetic anhydride; With molybdenium(VI) dioxodichloride; In dichloromethane; at 20 ℃; for 0.5h;

2-phenylethanol; In dichloromethane; at 20 ℃; for 0.1h;

DOI:10.1021/jo048363v

Reference yield: 85.0%

2-phenylethanol (60-12-8) + chloroacetic acid ethyl ester (105-39-5) → chloroacetic acid 2-phenylethyl ester (7476-91-7)

Guidance literature:

With 8Na⁽¹⁺⁾*12C₄H₁₀NO^(1-)*2HO^(1-)*2Nd⁽³⁺⁾; In hexane; at 60 ℃; for 16h; Molecular sieve; Inert atmosphere; Schlenk technique;

DOI:10.1021/jo5016536

Reference yield: 70.0%

2-phenylethanol (60-12-8) + chloroacetyl chloride (79-04-9) → chloroacetic acid 2-phenylethyl ester (7476-91-7)

Guidance literature:

With pyridine; In dichloromethane; at 0 - 20 ℃; for 3.5h; Inert atmosphere;

DOI:10.1016/j.ejmech.2019.06.060

upstream raw materials:

2-phenylethanol

chloroacetyl chloride

chloroacetic acid

Chloroacetic anhydride

Downstream raw materials:

[4-(2,3,4-Trimethoxy-benzyl)-piperazin-1-yl]-acetic acid phenethyl ester

phenyl ethanol-d1