4-(3-Nitropyridin-2-yl)benzoic acid

Base Information

• Chemical Name: 4-(3-Nitropyridin-2-yl)benzoic acid
• CAS No.: 847446-89-3
• Molecular Formula: C₁₂H₈N₂O₄
• Molecular Weight: 244.207
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID70594744
• Wikidata: Q82489651
• Mol file: 847446-89-3.mol

Synonyms:4-(3-Nitropyridin-2-yl)benzoic acid;847446-89-3;4-(3-Nitro-2-pyridinyl)benzenecarboxylic acid;SCHEMBL14089956;DTXSID70594744;4-(3-Nitropyridin-2-yl)benzoicacid;MFCD08444023;AKOS005072408;CCG-139757;EA-0706;CS-0360072;4-(3-Nitro-2-pyridinyl)benzenecarboxylicacid;J-513401

Chemical Property of 4-(3-Nitropyridin-2-yl)benzoic acid

Chemical Property:

• Melting Point: 237-239°
• PSA: 96.01000
• LogP: 2.87820
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 244.04840674
• Heavy Atom Count: 18
• Complexity: 321

Purity/Quality:

98%min ^*data from raw suppliers

4-(3-Nitropyridin-2-yl)benzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(N=C1)C2=CC=C(C=C2)C(=O)O)[N+](=O)[O-]

Technology Process of 4-(3-Nitropyridin-2-yl)benzoic acid

There total 2 articles about 4-(3-Nitropyridin-2-yl)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:

4-(3-nitro-pyridin-2-yl)-benzaldehyde (847446-87-1) → 4-(3-nitro-pyridin-2-yl)-benzoic acid (847446-89-3)

Guidance literature:

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

DOI:10.1016/j.bmcl.2004.11.033

Reference yield:

4-formylphenylboronic acid, (87199-17-5) → 4-(3-nitro-pyridin-2-yl)-benzoic acid (847446-89-3)

Guidance literature:

Multi-step reaction with 2 steps

1: Pd(Ph₃P)4; aq. NaHCO₃ / acetonitrile / 5 h / Heating

2: NaClO₂; NaH₂PO₄; CH₃CH=C(CH₃)2 / 2-methyl-propan-2-ol; H₂O / 2 h / 20 °C

With sodium chlorite; sodium dihydrogenphosphate; tetrakis(triphenylphosphine) palladium⁽⁰⁾; 2-methyl-but-2-ene; sodium hydrogencarbonate; In water; acetonitrile; tert-butyl alcohol; 1: Suzuki coupling;

DOI:10.1016/j.bmcl.2004.11.033

Reference yield:

4-tert-Butylaniline (769-92-6) + 4-(3-nitro-pyridin-2-yl)-benzoic acid (847446-89-3) → N-(4-tert-butyl-phenyl)-4-(3-nitro-pyridin-2-yl)-benzamide (717116-08-0)

Guidance literature:

With dmap; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; triethylamine; In dichloromethane; at 20 ℃; for 2h;

DOI:10.1016/j.bmcl.2004.11.033

upstream raw materials:

4-(3-nitro-pyridin-2-yl)-benzaldehyde

4-formylphenylboronic acid,

Downstream raw materials:

N-(4-tert-butyl-phenyl)-4-(3-nitro-pyridin-2-yl)-benzamide

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