4-Chloro-3-nitrobenzoic acid

Base Information

• Chemical Name: 4-Chloro-3-nitrobenzoic acid
• CAS No.: 96-99-1
• Molecular Formula: C7H4ClNO4
• Molecular Weight: 201.566
• Hs Code.: 2916.39 DERIVATION
• European Community (EC) Number: 202-550-9
• NSC Number: 8440
• UNII: 0MLZ915Q9K
• DSSTox Substance ID: DTXSID7059143
• Nikkaji Number: J3.017.097K,J38.177B
• Wikidata: Q22583093
• ChEMBL ID: CHEMBL2260699
• Mol file: 96-99-1.mol

Synonyms:4-chloro-3-nitrobenzoic acid;para-chloro-meta-nitrobenzoate

Chemical Property of 4-Chloro-3-nitrobenzoic acid

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 3.53E-06mmHg at 25°C
• Melting Point: 180-183 °C(lit.)
• Refractive Index: 1.6280 (estimate)
• Boiling Point: 371.6 °C at 760 mmHg
• PKA: 3.35±0.10(Predicted)
• Flash Point: 178.5 °C
• PSA: 83.12000
• Density: 1.602 g/cm³
• LogP: 2.46960
• Storage Temp.: Store below +30°C.
• Water Solubility.: 342.7mg/L(temperature not stated)
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 200.9828853
• Heavy Atom Count: 13
• Complexity: 227

Purity/Quality:

≥98.0% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-24/25-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])Cl

Technology Process of 4-Chloro-3-nitrobenzoic acid

There total 30 articles about 4-Chloro-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: 97.56%

para-chlorobenzoic acid (74-11-3) → 4-chloro-3-nitrobenzoate (96-99-1)

Guidance literature:

With sulfuric acid; nitric acid; In dichloromethane; water;

Reference yield: 82.0%

4-chloro-3-nitro-benzaldehyde (16588-34-4) → 4-chloro-3-nitrobenzoate (96-99-1)

Guidance literature:

With copper(II) oxide; dihydrogen peroxide; In acetonitrile; at 60 ℃; for 5h; Green chemistry;

DOI:10.1039/c4ra01683a

Reference yield:

[4-(4-chloro-3-nitro-benzoylamino)-3-nitro-phenyl]-arsonic acid (861789-63-1) → 3-nitro-4-hydroxybenzoic acid (616-82-0) + (4-amino-3-nitro-phenyl)-arsonic acid (5440-06-2) + 4-chloro-3-nitrobenzoate (96-99-1)

Guidance literature:

upstream raw materials:

4-chloro-3-nitrobenzonitrile

4-n-butanoyl-2-nitrochlorobenzene

1-chloro-4-methyl-2-nitro-benzene

1-chloro-4-(chloromethyl)-2-nitrobenzene

Downstream raw materials:

3-nitro-4-(piperidin-1-yl)benzoic acid

4-benzenesulfonyl-3-nitro-benzoic acid

2-thioxo-2,3-dihydro-benzothiazole-5-carboxylic acid

3-amino-4-chloro-benzoic acid