3,5-Dibromobenzoic acid

Base Information

• Chemical Name: 3,5-Dibromobenzoic acid
• CAS No.: 618-58-6
• Molecular Formula: C7H4Br2O2
• Molecular Weight: 279.916
• Hs Code.: 29163990
• European Community (EC) Number: 628-687-8
• DSSTox Substance ID: DTXSID60210800
• Nikkaji Number: J73.937E
• Wikidata: Q72463870
• Mol file: 618-58-6.mol

Synonyms:3,5-Dibromobenzoic acid;618-58-6;BENZOIC ACID, 3,5-DIBROMO-;MFCD00051758;BRN 1940691;4-09-00-01028 (Beilstein Handbook Reference);3,5-Dibromobenzoicacid;Benzoicacid, 3,5-dibromo-;Maybridge1_003318;3,5-dibromo-benzoic acid;SCHEMBL8361;3,5-Dibromobenzoic acid, 95%;HMS550O18;DTXSID60210800;CS-M1190;STR06332;CK2212;AKOS005255111;AB02139;AC-7431;CCG-239898;PS-7239;LS-36758;SY006266;A8564;AM20060245;D2353;FT-0614510;EN300-105788;AE-641/00128058;J-511270

Chemical Property of 3,5-Dibromobenzoic acid

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 1.17E-05mmHg at 25°C
• Melting Point: 218-220 °C(lit.)
• Refractive Index: 1.4970 (estimate)
• Boiling Point: 355.2 °C at 760 mmHg
• PKA: 3.42±0.10(Predicted)
• Flash Point: 168.6 °C
• PSA: 37.30000
• Density: 2.083 g/cm³
• LogP: 2.90980
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Very faint turbidity in methanol.
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 279.85576
• Heavy Atom Count: 11
• Complexity: 151

Purity/Quality:

99% ^*data from raw suppliers

3,5-Dibromobenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C(C=C(C=C1Br)Br)C(=O)O
• Uses: 3,5-Dibromobenzoic acid may be used for the syntheses (+)-menthyl 3,5-dibromobenzoate, di-tert-butyl 4-[2-(tert-butoxycarbonyl)ethyl]-4-(3,5-dibromobenzamido)heptanedioate2, (L)-methyl 2-(3,5-dibromobenzamido)-3-phenylpropanoate.

Technology Process of 3,5-Dibromobenzoic acid

There total 35 articles about 3,5-Dibromobenzoic 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: 91.0%

carbon dioxide (124-38-9,18923-20-1) + 3,5-dibromophenyllithium → 3,5-dibromobenzoic acid (618-58-6)

Guidance literature:

In diethyl ether; at -78 ℃; for 2h;

DOI:10.1016/S0022-328X(00)92605-6

Reference yield: 90.0%

3,5-dibromo-4-(triethylsilyl)benzoic acid (650598-42-8) → 3,5-dibromobenzoic acid (618-58-6)

Guidance literature:

With potassium hydroxide; In methanol; water; for 2h; Heating;

DOI:10.1002/ejoc.200300355

Reference yield: 68.0%

3,5-dibromobenzaldehyde (56990-02-4) → 3,5-dibromobenzoic acid (618-58-6)

Guidance literature:

With potassium permanganate; sulfuric acid; In water; at 100 ℃; for 4h;

DOI:10.1039/c7ta03776g

upstream raw materials:

n-butyllithium

diethyl ether

1,3,5-trisbromobenzene

3,5-dibromotoluene

Downstream raw materials:

3,5-dibromobenzoic acid ethyl ester

3,5-Dihydroxybenzoic acid

methyl 3,5-dibromobenzoate

3,5-dibromoacetophenone

Refernces

• 1、 -. "INHIBITORS OF STEAROYL-COA DESATURASE". . . Retrieved 2009/06/27.
• 2、 Laatsch, Hartmut,Pudleiner, Heinz. "Marine Bacteria, I. - Synthesis of Pentabromopseudiline, a Cytotoxic Phenylpyrrole from Alteromonas luteo-violaceus". . p. 863 - 882. Retrieved 2007/10/02.