4-(2-Chloroethyl)benzoic acid

Base Information

• Chemical Name: 4-(2-Chloroethyl)benzoic acid
• CAS No.: 20849-78-9
• Molecular Formula: C9H9ClO2
• Molecular Weight: 184.622
• Hs Code.: 2916399090
• European Community (EC) Number: 244-080-7
• DSSTox Substance ID: DTXSID70174964
• Nikkaji Number: J225.349F
• Wikidata: Q83045157
• Mol file: 20849-78-9.mol

Synonyms:4-(2-Chloroethyl)benzoic acid;20849-78-9;Benzoic acid, 4-(2-chloroethyl)-;4-carboxyphenethyl chloride;Benzoic acid,4-(2-chloroethyl)-;EINECS 244-080-7;SCHEMBL632555;4-(2-chloro-ethyl)benzoic acid;DTXSID70174964;4-(2-chloro-ethyl)-benzoic acid;1-(4-carboxyphenyl)-2-chloroethane;MFCD00013995;AKOS027320140;4-(2-chloroethyl)benzenecarboxylic acid;AS-19425;4-(2-Chloroethyl)benzoic acid, AldrichCPR;CS-0206601;FT-0616527;EN300-102868;L4I

Chemical Property of 4-(2-Chloroethyl)benzoic acid

Chemical Property:

• Appearance/Colour: White crystalline powder
• Vapor Pressure: 6.41E-05mmHg at 25°C
• Melting Point: 187-189 °C
• Refractive Index: 1.564
• Boiling Point: 331 °C at 760 mmHg
• PKA: 4.25±0.10(Predicted)
• Flash Point: 154 °C
• PSA: 37.30000
• Density: 1.263 g/cm³
• LogP: 2.16610
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 184.0291072
• Heavy Atom Count: 12
• Complexity: 151

Purity/Quality:

99% ^*data from raw suppliers

4-(2-Chloroethyl)BenzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: R36/37/38:Irritating to eyes, respiratory system and skin.
• Statements: 36/37/38-41
• Safety Statements: 26-36-39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CCCl)C(=O)O

Technology Process of 4-(2-Chloroethyl)benzoic acid

There total 1 articles about 4-(2-Chloroethyl)benzoic 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:

→ p-(beta-chloroethyl)benzoic acid (20849-78-9)

Guidance literature:

Keton I, Br2/NaOH;

Reference yield: 100.0%

ethanol (64-17-5) + p-(beta-chloroethyl)benzoic acid (20849-78-9) → ethyl 4-(2-chloroethyl)-benzoate (890170-93-1)

Guidance literature:

With sulfuric acid; for 2.5h; Reflux;

Reference yield: 96.0%

p-(beta-chloroethyl)benzoic acid (20849-78-9) → 4-(2-chloroethyl)benzoyl chloride (7623-03-2)

Guidance literature:

With thionyl chloride; N,N-dimethyl-formamide; for 12h; Reflux;

Downstream raw materials:

4-(2-chlorosulfonyl-ethyl)-benzoic acid

[2-(4-carboxyphenyl)ethyl](triphenyl)phosphonium chloride

ethyl 4-(2-chloroethyl)-benzoate

[4-(2-chloroethyl)phenyl]methanol