4-(2-Chloropropionyl)phenylacetic acid

Base Information

• Chemical Name: 4-(2-Chloropropionyl)phenylacetic acid
• CAS No.: 84098-73-7
• Molecular Formula: C11H11 Cl O3
• Molecular Weight: 226.66
• European Community (EC) Number: 623-731-2
• DSSTox Substance ID: DTXSID30405342
• Mol file: 84098-73-7.mol

Synonyms:4-(2-Chloropropionyl)phenylacetic acid;84098-73-7;2-[4-(2-chloropropanoyl)phenyl]acetic Acid;2-(4-(2-Chloropropanoyl)phenyl)acetic acid;SCHEMBL3395331;DTXSID30405342;4-(2-Chloro-1-oxopropyl)benzeneacetic acid;FT-0641939;2-[4-(2-chloro-1-oxopropyl)phenyl]acetic acid;A840714;4-(2-Chloropropionyl)phenylacetic acid, >=98.0%

Chemical Property of 4-(2-Chloropropionyl)phenylacetic acid

Chemical Property:

• Vapor Pressure: 4.34E-07mmHg at 25°C
• Melting Point: 141-145 °C
• Refractive Index: 1.556
• Boiling Point: 399.2°C at 760 mmHg
• Flash Point: 195.2°C
• PSA: 54.37000
• Density: 1.282g/cm³
• LogP: 2.12370
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 226.0396719
• Heavy Atom Count: 15
• Complexity: 244

Purity/Quality:

98%min ^*data from raw suppliers

4-(2-Chloropropionyl)phenylacetic acid ≥98.0% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(=O)C1=CC=C(C=C1)CC(=O)O)Cl

Technology Process of 4-(2-Chloropropionyl)phenylacetic acid

There total 6 articles about 4-(2-Chloropropionyl)phenylacetic acid 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: 94.0%

methyl <4-(2-chloropropionyl)phenyl>acetate → [4-(2-chloro-propionyl)-phenyl]-acetic acid (84098-73-7)

Guidance literature:

With hydrogenchloride; In water; acetone; for 5h; Heating;

DOI:10.1021/jo00151a015

Reference yield:

methyl <4-(2-bromopropionyl)phenyl>acetate (84098-72-6) → [4-(2-chloro-propionyl)-phenyl]-acetic acid (84098-73-7)

Guidance literature:

With hydrogenchloride; In water; acetone; for 5h; Yield given; Heating;

DOI:10.1016/S0040-4039(00)85622-1

Reference yield:

benzeneacetic acid methyl ester (101-41-7) → [4-(2-chloro-propionyl)-phenyl]-acetic acid (84098-73-7)

Guidance literature:

Multi-step reaction with 2 steps

1: AlCl₃ / tetrachloroethene / 4 h / 50 °C

2: conc. HCl / acetone; H₂O / 5 h / Heating

With hydrogenchloride; aluminium trichloride; In 1,1,2,2-tetrachloroethylene; water; acetone;

DOI:10.1021/jo00351a021

upstream raw materials:

phenylacetic acid

α-bromopropionyl bromide

2-chloropropionyl chloride

methyl <4-(2-bromopropionyl)phenyl>acetate

Downstream raw materials:

[4-(2-Chloro-propionyl)-phenyl]-acetyl chloride

Refernces

• 1、 Tjoeng, Foe-Siong,Heavner, George A.. "Synthesis of a New Photolabile Support. 4-(2-Chloropropionyl)phenylacetamidomethyl-resin and Its Application in Solid-Phase Peptide Synthesis". . p. 355 - 359. Retrieved 2007/10/02.