5-Bromo-2-chloronicotinic acid

Base Information

• Chemical Name: 5-Bromo-2-chloronicotinic acid
• CAS No.: 29241-65-4
• Molecular Formula: C6H3BrClNO2
• Molecular Weight: 236.452
• Hs Code.: 29339900
• European Community (EC) Number: 692-198-6
• DSSTox Substance ID: DTXSID90376903
• Wikidata: Q72453133
• Mol file: 29241-65-4.mol

Synonyms:5-bromo-2-chloronicotinic acid;29241-65-4;5-bromo-2-chloropyridine-3-carboxylic acid;5-Bromo-2-chloro-3-pyridinecarboxylic Acid;5-bromo-2-chloro-nicotinic acid;5-bromo-2-chloronicotinicacid;3-PYRIDINECARBOXYLIC ACID, 5-BROMO-2-CHLORO-;5-Bromo-2-chlorpyridine-3-carboxylic acid;MFCD03844847;SCHEMBL427374;DTXSID90376903;UKNYSJCAGUXDOQ-UHFFFAOYSA-N;CS-D1733;BBL104070;STL557884;AKOS005069303;AC-2697;PB24830;BP-10392;SY002597;5-bromo-2-chloronicotinic acid, AldrichCPR;A5476;AM20051044;B3883;FT-0638842;EN300-59287;10W-0709;J-017451;J-516908;Z414834410

Chemical Property of 5-Bromo-2-chloronicotinic acid

Chemical Property:

• Vapor Pressure: 2.39E-05mmHg at 25°C
• Melting Point: 173-176 °C
• Refractive Index: 1.629
• Boiling Point: 345.1 °C at 760 mmHg
• PKA: 1.61±0.25(Predicted)
• Flash Point: 162.5 °C
• PSA: 50.19000
• Density: 1.917 g/cm³
• LogP: 2.19570
• Storage Temp.: Keep Cold
• Solubility.: soluble in Methanol
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 234.90357
• Heavy Atom Count: 11
• Complexity: 167

Purity/Quality:

99% ^*data from raw suppliers

5-Bromo-2-chloronicotinic Acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=NC(=C1C(=O)O)Cl)Br

Technology Process of 5-Bromo-2-chloronicotinic acid

There total 4 articles about 5-Bromo-2-chloronicotinic 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: 99.0%

5-bromo-2-hydroxynicotinic acid (104612-36-4) → 5-bromo-2-chloronicotinic acid (29241-65-4)

Guidance literature:

With thionyl chloride; In N,N-dimethyl-formamide; at 70 ℃; for 4h;

DOI:10.1016/j.bmcl.2007.02.006

Reference yield:

2-hydroxy-3-carboxypyridine (609-71-2) → 5-bromo-2-chloronicotinic acid (29241-65-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 78 percent / Br₂; aq. NaOH / 18 h / 0 - 50 °C

2: 99 percent / thionyl chloride / dimethylformamide / 4 h / 70 °C

With sodium hydroxide; thionyl chloride; bromine; In N,N-dimethyl-formamide;

DOI:10.1016/j.bmcl.2007.02.006

Reference yield:

2-chloronicotinic acid (2942-59-8) → 5-bromo-2-chloronicotinic acid (29241-65-4)

Guidance literature:

With bromine; In acetic acid;

DOI:10.1016/j.bmcl.2010.11.108

upstream raw materials:

5-bromo-2-hydroxynicotinic acid

2-hydroxy-3-carboxypyridine

2-chloronicotinic acid

Downstream raw materials:

methyl 2-chloro-5-bromonicotinate

3-Bromo-11-ethyl-6-methyl-9-nitro-6,11-dihydro-benzo[b]pyrido[2,3-e][1,4]diazepin-5-one

3-Bromo-11-ethyl-6-methyl-8-nitro-6,11-dihydro-benzo[b]pyrido[2,3-e][1,4]diazepin-5-one

5-Bromo-2-phenylamino-nicotinic acid

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