4-Iodo-3-nitrobenzoic acid

Base Information

• Chemical Name: 4-Iodo-3-nitrobenzoic acid
• CAS No.: 35674-27-2
• Molecular Formula: C7H4INO4
• Molecular Weight: 293.018
• Hs Code.: 2916399090
• European Community (EC) Number: 670-347-6
• DSSTox Substance ID: DTXSID70458857
• Nikkaji Number: J2.238.289F
• Wikidata: Q72484170
• Mol file: 35674-27-2.mol

Synonyms:4-iodo-3-nitrobenzoic acid;35674-27-2;3-Nitro-4-iodobenzoic acid;Benzoic acid, 4-iodo-3-nitro-;MFCD00502399;4-Iodo-3-nitrobenzoicacid;4-iodo-3-nitro-benzoic Acid;SCHEMBL1766442;DTXSID70458857;DNMTZLCNLAIKQC-UHFFFAOYSA-N;AKOS009462959;CS-W002638;AC-24894;DS-15299;SY030127;A6228;FT-0652335;I0980;EN300-66543;J-515559;Z424800200

Chemical Property of 4-Iodo-3-nitrobenzoic acid

Chemical Property:

• Vapor Pressure: 8.66E-07mmHg at 25°C
• Melting Point: 208-211 °C
• Refractive Index: 1.702
• Boiling Point: 390.2 °C at 760mmHg
• PKA: 3.32±0.10(Predicted)
• Flash Point: 189.8 °C
• PSA: 83.12000
• Density: 2.156 g/cm³
• LogP: 2.42080
• Storage Temp.: 2-8°C(protect from light)
• Sensitive.: Light Sensitive
• Water Solubility.: Insoluble in water.
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 292.91851
• Heavy Atom Count: 13
• Complexity: 227

Purity/Quality:

99% ^*data from raw suppliers

4-Iodo-3-nitrobenzoic Acid ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22-36/37/38
• Safety Statements: 22-26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])I
• Uses: 4-Iodo-3-nitrobenzoic acid is used as a pharmaceutical intermediate.

Technology Process of 4-Iodo-3-nitrobenzoic acid

There total 11 articles about 4-Iodo-3-nitrobenzoic 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: 98.0%

4-iodobenzoic acid (619-58-9) → 4-iodo-3-nitrobenzoic acid (35674-27-2)

Guidance literature:

With sulfuric acid; nitric acid; at 20 ℃; for 5h; Inert atmosphere;

DOI:10.1039/c2ob06868k

Reference yield: 89.7%

4-amino-3-nitrobenzoic acid (1588-83-6) → 4-iodo-3-nitrobenzoic acid (35674-27-2)

Guidance literature:

4-amino-3-nitrobenzoic acid; With hydrogenchloride; sodium nitrite; In water; at 0 - 5 ℃; for 1h;

With potassium iodide; In water; at 0 - 20 ℃; for 2h;

Reference yield: 23.0%

4-iodo-3-nitrotoluene (5326-39-6) → 4-iodo-3-nitrobenzoic acid (35674-27-2)

Guidance literature:

With chromium(VI) oxide; oxygen; periodic acid; In acetonitrile; at 60 ℃; under 760.051 Torr; Schlenk technique;

DOI:10.1039/c8ob01095a

upstream raw materials:

4-iodobenzoic acid

4-iodo-3-nitrobenzaldehyde

4-amino-3-nitrobenzoic acid

nitric acid

Downstream raw materials:

ethyl 4-iodo-3-nitrobenzoate

4-iodo-3-nitrobenzamide

methyl ester of 4-iodo-3-nitrobenzoic acid

5-hydroxymethyl-2-iodonitrobenzene