3-Bromo-4-fluorobenzoic acid

Base Information

• Chemical Name: 3-Bromo-4-fluorobenzoic acid
• CAS No.: 1007-16-5
• Molecular Formula: C7H4BrFO2
• Molecular Weight: 219.01
• Hs Code.: 29163990
• European Community (EC) Number: 213-751-6
• DSSTox Substance ID: DTXSID10143457
• Nikkaji Number: J217.119H
• Wikidata: Q72455851
• Mol file: 1007-16-5.mol

Synonyms:3-Bromo-4-fluorobenzoic acid;1007-16-5;3-Bromo-4-Fluorobenzoicacid;Benzoic acid, 3-bromo-4-fluoro-;3-bromo-4-fluoro-benzoic acid;4-fluoro-3-bromo benzoic acid;C7H4BrFO2;MFCD00042463;EINECS 213-751-6;5-bromo-4-fluorobenzoic acid;SCHEMBL104151;C7-H4-Br-F-O2;4-fluoro-3-bromo-benzoic acid;4-fluoro-5-bromo benzoic acid;DTXSID10143457;BBL010023;STK711121;3-Bromo-4-fluorobenzoic acid, 95%;AKOS005530693;AB01920;AC-2774;CS-W004834;PS-7896;NCGC00336974-01;SY002875;AM20060106;B2133;FT-0615154;EN300-85895;AB01330191-02;W-108943;Z381356490

Chemical Property of 3-Bromo-4-fluorobenzoic acid

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 0.000333mmHg at 25°C
• Melting Point: 138-140 °C(lit.)
• Boiling Point: 306.6 °C at 760 mmHg
• PKA: 3.75±0.10(Predicted)
• Flash Point: 139.2 °C
• PSA: 37.30000
• Density: 1.789 g/cm³
• LogP: 2.28640
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 217.93787
• Heavy Atom Count: 11
• Complexity: 163

Purity/Quality:

98% ^*data from raw suppliers

3-Bromo-4-fluorobenzoic acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)O)Br)F
• Uses: 3-Bromo-4-fluorobenzoic acid may be used in chemical synthesis.

Technology Process of 3-Bromo-4-fluorobenzoic acid

There total 10 articles about 3-Bromo-4-fluorobenzoic 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: 100.0%

3-bromo-4-fluorobenzaldehyde (77771-02-9) → 3-bromo-4-fluorobenzoic acid (1007-16-5)

Guidance literature:

With sodium chlorite; sodium dihydrogenphosphate; 2-methyl-but-2-ene; In tetrahydrofuran; water; tert-butyl alcohol; at 20 ℃; for 3h;

DOI:10.1016/j.tetlet.2007.10.031

Reference yield: 92.0%

3-bromo-4-fluorobenzonitrile (79630-23-2) → 3-bromo-4-fluorobenzoic acid (1007-16-5)

Guidance literature:

With 1-butyl-3-methylimidazolium hydrogen sulfate; water; at 60 - 65 ℃; for 2.45h; Green chemistry;

DOI:10.1016/j.tetlet.2014.05.050

Reference yield: 89.0%

(3-bromo-4-fluorophenyl)(oxo)acetaldehyde (765916-94-7) → 3-bromo-4-fluorobenzoic acid (1007-16-5)

Guidance literature:

With iodine; dimethyl sulfoxide; at 180 ℃; for 0.0833333h; Inert atmosphere; Microwave irradiation;

DOI:10.1039/c5ob01015b

upstream raw materials:

3-bromo-4-fluorotoluene

4-Fluorobenzoic acid

3-bromo-4-fluorobenzaldehyde

p-fluorotoluene

Downstream raw materials:

methyl 3-bromo-4-fluorobenzoate

3-bromo-4-fluorobenzohydrazide potassium salt

4-amino-5-(3-bromo-4-fluorophenyl)-4H-1,2,4-triazole-3-thiol

3-(3-bromo-4-fluorophenyl)-6-phenyl-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole

Refernces

• 1、 Chambers, Richard D.,Skinner, Christopher J.,Atherton, Malcolm J.,Moilliet, John S.. "Elemental fluorine. Part 4. Use of elemental fluorine for the halogenation of aromatics". . p. 1659 - 1664. Retrieved 1996.
• 2、 Fu, Hua,Liu, Can,Liu, Yong,Yang, Haijun,Zhu, Xianjin. "Light and oxygen-enabled sodium trifluoromethanesulfinate-mediated selective oxidation of C-H bonds". supporting information. p. 4357 - 4363. Retrieved 2020/07/14.
• 3、 Venkateswarlu, Vunnam,Aravinda Kumar,Gupta, Sorav,Singh, Deepika,Vishwakarma, Ram A.,Sawant, Sanghapal D.. "DMSO/I2 mediated C-C bond cleavage of α-ketoaldehydes followed by C-O bond formation: A metal-free approach for one-pot esterification". . p. 7973 - 7978. Retrieved 2015/07/27.