2-(4-Bromobenzoyl)benzoic acid

Base Information

• Chemical Name: 2-(4-Bromobenzoyl)benzoic acid
• CAS No.: 2159-40-2
• Molecular Formula: C14H9BrO3
• Molecular Weight: 305.128
• Hs Code.: 2918300090
• European Community (EC) Number: 873-174-6
• NSC Number: 82294
• DSSTox Substance ID: DTXSID60292404
• Nikkaji Number: J1.505.802A
• Wikidata: Q72451837
• ChEMBL ID: CHEMBL198745
• Mol file: 2159-40-2.mol

Synonyms:2-(4-bromobenzoyl)benzoic acid;2159-40-2;CHEMBL198745;o-(p-Bromobenzoyl)benzoic acid;2-(4-bromobenzoyl)-benzoic acid;NSC82294;2(4-BROMOBENZOYL)BENZOICACID;2-[(4-bromophenyl)carbonyl]benzoic acid;TimTec1_006398;2-(4-bromobenzoyl)benzoicacid;F0346-0674;SCHEMBL1828088;DTXSID60292404;HMS1552C18;2-(4-Bromo-benzoyl)-benzoic acid;Benzoic acid, o-(p-bromobenzoyl)-;CAA15940;BDBM50174203;Benzoic acid, 2-(4-bromobenzoyl)-;CK2187;MFCD00559266;NSC 82294;NSC-82294;STL262697;AKOS000266854;AS-45877;FT-0705768;EN300-28437;SR-01000391836;SR-01000391836-1;Z57902896

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

Chemical Property:

• Vapor Pressure: 3.96E-10mmHg at 25°C
• Melting Point: 158°C
• Refractive Index: 1.639
• Boiling Point: 482.7 °C at 760 mmHg
• PKA: 3.26±0.36(Predicted)
• Flash Point: 245.7 °C
• PSA: 54.37000
• Density: 1.554 g/cm³
• LogP: 3.37830
• Storage Temp.: 2-8°C
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 303.97351
• Heavy Atom Count: 18
• Complexity: 321

Purity/Quality:

99% ^*data from raw suppliers

2-(4-Bromo-benzoyl)-benzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)C(=O)O

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

There total 7 articles about 2-(4-Bromobenzoyl)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: 89.0%

phthalic anhydride (85-44-9) + bromobenzene (108-86-1,52753-63-6) → 2-(4-bromobenzoyl)benzoic acid (2159-40-2)

Guidance literature:

With aluminum (III) chloride; at 90 ℃; for 3.5h; Large scale;

Reference yield: 55.0%

4-bromophenylglyoxylic acid (7099-87-8) + benzoic acid (65-85-0,8013-63-6) → 2-(4-bromobenzoyl)benzoic acid (2159-40-2)

Guidance literature:

With palladium(II) trifluoroacetate; silver carbonate; In 1,2-dimethoxyethane; at 130 ℃; for 24h; chemoselective reaction; Sealed tube;

DOI:10.1021/ol400919u

Reference yield:

phthalic anhydride (85-44-9) + (4-bromophenyl)magnesium bromide (18620-02-5) → 2-(4-bromobenzoyl)benzoic acid (2159-40-2)

Guidance literature:

With dibutyl ether; Behandeln des Reaktionsgemisches mit Eis und Schwefelsaeure;

DOI:10.1039/jr9350001367

upstream raw materials:

phthalic anhydride

bromobenzene

(4-bromophenyl)magnesium bromide

3-(4-bromophenyl)-2,3-dihydro-1H-inden-1-one

Downstream raw materials:

methyl 2-(4-bromobenzoyl)benzoate

[4-(4-Bromo-phenyl)-1-oxo-1H-phthalazin-2-yl]-acetic acid ethyl ester

4-(4-bromophenyl)-1,2-dihydrophthalazin-1-ol

3-(4-bromophenyl)-3-(2'-hydroxy-4'-methylphenyl)phthalide

Refernces

• 1、 -. "COMPOUNDS WITH ANTIMICROBIAL ACTIVITY". Paragraph 0245-0247. . Retrieved 2020/01/24.
• 2、 Kondo, Shin-ichi,Osawa, Kohei,Tagaya, Hideyuki. "Naked eye detection of anions by 2,2¤-bianthracene derivative bearing urea groups in various organic solvents". supporting information. p. 290 - 294. Retrieved 2020/04/10.