4-(2-Bromoethyl)benzoic acid

Base Information

• Chemical Name: 4-(2-Bromoethyl)benzoic acid
• CAS No.: 52062-92-7
• Molecular Formula: C9H9BrO2
• Molecular Weight: 229.073
• Hs Code.: 2916399090
• European Community (EC) Number: 257-632-7
• UNII: 318Q74HHX8
• DSSTox Substance ID: DTXSID10200039
• Nikkaji Number: J279.435G
• Wikidata: Q72455399
• Mol file: 52062-92-7.mol

Synonyms:4-(2-Bromoethyl)benzoic acid;52062-92-7;4-(bromoethyl)benzoic acid;Benzoic acid, 4-(2-bromoethyl)-;MFCD00016541;4'-(2-Bromoethyl)benzoic acid;318Q74HHX8;p-(.beta.-Bromoethyl)benzoic acid;EINECS 257-632-7;4-(2-Bromoethyl)benzoicAcid;Bromoethylbenzoicacid;p-Bromoethylbenzoic acid;4-bromoethylbenzoic acid;4-bromoethyl benzoic acid;SCHEMBL83677;p-(b-Bromoethyl)benzoic acid;UNII-318Q74HHX8;alpha-bromomethyl-p-toluic acid;DTXSID10200039;4-(2-Bromo-ethyl)-benzoic acid;4-(2-Bromoethyl)benzoic acid #;para-(beta-bromoethyl)benzoic acid;CL8098;P-(2-BROMOETHYL)BENZOIC ACID;AKOS005255515;CS-W012985;2-(4-CARBOXYPHENYL)ETHYL BROMIDE;AM803992;AS-19424;A7654;B1944;FT-0616516;AE-562/43460135;L3K

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

Chemical Property:

• Vapor Pressure: 5.79E-05mmHg at 25°C
• Melting Point: 206-208°C
• Refractive Index: 1.597
• Boiling Point: 332.5 °C at 760 mmHg
• PKA: 4.24±0.10(Predicted)
• Flash Point: 154.9 °C
• PSA: 37.30000
• Density: 1.548g/cm³
• LogP: 2.32220
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 227.97859
• Heavy Atom Count: 12
• Complexity: 151

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-(2-Bromoethyl)benzoic Acid ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CCBr)C(=O)O
• Uses: 4-(2-Bromoethyl)benzoic Acid is a reagent in the synthesis of 5-thia-2,6-diamino-4(3H)-oxopyrimidine as potent inhibitors of glycinamide ribonucleotide transformylase (GART). Also, it is a reagent in the synthesize pyrrole[3,2-d]pyrimidine folate analogs, as potential anticancer agents.

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

There total 6 articles about 4-(2-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: 75.0%

4-(2-Bromoethyl)benzaldehyde (7617-70-1) → 4-(2-bromoethyl)benzoic acid (52062-92-7)

Guidance literature:

With sodium hydroxide; bromine; In 1,4-dioxane; water; 1) -5 deg C - 0 deg C, 2-3 h, 2) r.t., overnight;

Reference yield:

1-[4-(2-bromoethyl)phenyl]ethanone (40422-73-9) → 4-(2-bromoethyl)benzoic acid (52062-92-7)

Guidance literature:

With sodium hydroxide; bromine;

DOI:10.1021/jo00838a019

Reference yield:

→ 4-(2-bromoethyl)benzoic acid (52062-92-7)

Guidance literature:

With sodium hydroxide; water; bromine;

DOI:10.1021/ja01863a029

upstream raw materials:

1-[4-(2-bromoethyl)phenyl]ethanone

4-(2-Bromoethyl)benzaldehyde

1-phenyl-2-bromoethane

Downstream raw materials:

methanesulfonic acid 3-[4-(2-bromo-ethyl)-benzoyl]-2-(4-methanesulfonyloxy-phenyl)-benzo[b]thiophen-6-yl ester

Refernces

• 1、 Uvarova, L. R.,Burykina, L. K.,Zubareva, M. M.,Polyanskii, I. D.. "AROMATIC KETONES EITH TERMINAL VINYL GROUPS". . p. 1346 - 1349. Retrieved 2007/10/02.