4-(1-Bromoethyl)benzoic acid

Base Information

• Chemical Name: 4-(1-Bromoethyl)benzoic acid
• CAS No.: 113023-73-7
• Molecular Formula: C9H9BrO2
• Molecular Weight: 229.073
• Hs Code.: 2916399090
• European Community (EC) Number: 622-504-5
• DSSTox Substance ID: DTXSID30408757
• Nikkaji Number: J1.089.590A
• Mol file: 113023-73-7.mol

Synonyms:4-(1-Bromoethyl)benzoic acid;113023-73-7;4-(1-BROMOETHYL)BENZOICACID;Benzoic acid, 4-(1-bromoethyl)-;SCHEMBL508553;4-(1-bromoethyl)-benzoic acid;4-(1-bromo-ethyl)-benzoic acid;DTXSID30408757;AMY41819;MFCD00020378;AKOS005207092;AS-59611;CS-0339330;FT-0616466;E85524

Chemical Property of 4-(1-Bromoethyl)benzoic acid

Chemical Property:

• Appearance/Colour: Solid
• Vapor Pressure: 0.000101mmHg at 25°C
• Melting Point: 155-156 °C
• Refractive Index: 1.594
• Boiling Point: 324.3 °C at 760 mmHg
• PKA: 4.12±0.10(Predicted)
• Flash Point: 150 °C
• PSA: 37.30000
• Density: 1.54 g/cm³
• LogP: 2.84070
• Storage Temp.: 2-8°C
• Water Solubility.: Insoluble in water.
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 227.97859
• Heavy Atom Count: 12
• Complexity: 162

Purity/Quality:

98%Min ^*data from raw suppliers

4-(1-BROMOETHYL)BENZOIC ACID Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R34:Causes burns.
• Hazard Codes: R34:Causes burns.
• Statements: 34
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1=CC=C(C=C1)C(=O)O)Br
• Uses: 4-(1-Bromoethyl)benzoic acid acts as a reagent to prepare 4-(1-bromo-ethyl)-benzoic acid ethyl ester. It is also used as an intermediate for active pharmaceutical ingredient as well as in chemical synthesis.

Technology Process of 4-(1-Bromoethyl)benzoic acid

There total 2 articles about 4-(1-Bromoethyl)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: 73.0%

p-ethylbenzoic acid (619-64-7) → 4-(1-bromoethyl)-benzoic acid (113023-73-7)

Guidance literature:

With Oxone; water; potassium bromide; In dichloromethane; at 20 ℃; for 20h; Irradiation; Sealed tube;

DOI:10.1055/s-0037-1610651

Reference yield:

→ 4-(1-bromoethyl)-benzoic acid (113023-73-7)

Guidance literature:

entspr. Alkylverb., Halogenierung;

Reference yield: 92.0%

ethanol (64-17-5) + 4-(1-bromoethyl)-benzoic acid (113023-73-7) → ethyl 4-(1-bromoethyl)benzoic acid (221279-14-7)

Guidance literature:

With acetyl chloride; at 0 - 25 ℃;

DOI:10.1021/jo9917846

upstream raw materials:

p-ethylbenzoic acid

Downstream raw materials:

ethyl 4-(1-bromoethyl)benzoic acid

4-(1-aminoethyl)-3-nitrobenzoic acid ethyl ester

ethyl 4-(1-phthalimido)ethylbenzoate

3-nitro-4-{1-[(pyridine-3-carbonyl)-amino]-ethyl}-benzoic acid

Refernces

• 1、 Zhao, Mengdi,Li, Meiqi,Lu, Wenjun. "Visible-Light-Driven Oxidative Mono- and Dibromination of Benzylic sp 3 C-H Bonds with Potassium Bromide/Oxone at Room Temperature". supporting information. p. 4933 - 4939. Retrieved 2018/12/14.