3-Bromoisonicotinic acid

Base Information

• Chemical Name: 3-Bromoisonicotinic acid
• CAS No.: 13959-02-9
• Molecular Formula: C6H4BrNO2
• Molecular Weight: 202.007
• Hs Code.: 2933399090
• European Community (EC) Number: 675-789-3
• DSSTox Substance ID: DTXSID60355886
• Wikidata: Q72445835
• Mol file: 13959-02-9.mol

Synonyms:3-bromoisonicotinic acid;13959-02-9;3-bromopyridine-4-carboxylic acid;3-Bromo-4-pyridinecarboxylic acid;3-Bromo-isonicotinic acid;4-PYRIDINECARBOXYLIC ACID, 3-BROMO-;3-Bromoisonicotinicacid;MFCD00040944;5-bromoisonicotinic acid;3-bromo isonicotinic acid;3-Bromo Iso Nicotinic Acid;SCHEMBL480991;DTXSID60355886;HMS1655D02;STK689801;AKOS005073787;AC-9448;CS-W002194;NA-0700;PB10062;SB10509;3-Bromo-4-pyridinecarboxylic acid,(S);3-Bromopyridine-4-carboxylic acid, 97%;SY007802;AM20050809;FT-0615169;EN300-83251;A23968;AC-907/30003054;W-205537;F1957-0038;Z1238800040

Chemical Property of 3-Bromoisonicotinic acid

Chemical Property:

• Vapor Pressure: 3.19E-07mmHg at 25°C
• Melting Point: 237-238 °C
• Refractive Index: 1.616
• Boiling Point: 403.1 at 760 mmHg
• PKA: 0.60±0.10(Predicted)
• Flash Point: 197.6 °C
• PSA: 50.19000
• Density: 1.813 g/cm³
• LogP: 1.54230
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 200.94254
• Heavy Atom Count: 10
• Complexity: 140

Purity/Quality:

98%/ 50% ^*data from raw suppliers

3-BromoisonicotinicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-22
• Safety Statements: 26-36/37/39-22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN=CC(=C1C(=O)O)Br

Technology Process of 3-Bromoisonicotinic acid

There total 7 articles about 3-Bromoisonicotinic 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: 96.3%

pyridine-4-carboxylic acid (55-22-1) → 3-bromoisonicotinic acid (13959-02-9)

Guidance literature:

With bromine; In methanol; at 30 - 45 ℃; for 5h; Temperature;

Reference yield: 90.0%

3-Bromo-4-methylpyridin (3430-22-6) → 3-bromoisonicotinic acid (13959-02-9)

Guidance literature:

3-Bromo-4-methylpyridin; With Co_0.27CuO₃; water;

With oxygen; at 90 ℃;

Reference yield: 10.0%

3-Bromopyridine (626-55-1,163928-56-1) + carbon dioxide (124-38-9,18923-20-1) → 3-bromoisonicotinic acid (13959-02-9)

Guidance literature:

3-Bromopyridine; With lithium diisopropyl amide; In tetrahydrofuran; at -78 ℃; for 0.5h; Inert atmosphere;

carbon dioxide; In tetrahydrofuran; at 20 ℃; Inert atmosphere;

DOI:10.1016/j.bmc.2015.05.005

upstream raw materials:

3-bromo-N-phenylpyridine-4-carboxamide

N-phenylisonicotinamide

3-Bromo-4-methylpyridin

3-Bromopyridine

Downstream raw materials:

methyl 3-bromoisonicotinate

3-chloro-N-(diphenylphosphinoylmethyl)-N-methylisonicotinamide

3-Bromoisonicotinoyl chloride

ethyl 3-bromopyridine-4-carboxylate

Refernces

• 1、 -. "Method for synthesizing 3-bromoisonicotinic acid intermediate". Paragraph 0010. . Retrieved 2019/07/04.
• 2、 -. "HARMFUL ARTHROPOD CONTROL COMPOSITION, AND FUSED HETEROCYCLIC COMPOUND". Page/Page column 126. . Retrieved 2011/02/18.