3-Chloro-2-nitrobenzoic acid

Base Information

• Chemical Name: 3-Chloro-2-nitrobenzoic acid
• CAS No.: 4771-47-5
• Molecular Formula: C7H4ClNO4
• Molecular Weight: 201.566
• Hs Code.: 29163990
• European Community (EC) Number: 225-313-1
• DSSTox Substance ID: DTXSID70197259
• Nikkaji Number: J206B
• Wikidata: Q72455720
• Mol file: 4771-47-5.mol

Synonyms:3-CHLORO-2-NITROBENZOIC ACID;4771-47-5;Benzoic acid, 3-chloro-2-nitro-;3-Chloro-2-nitrobenzoicacid;MFCD00007087;EINECS 225-313-1;3-chloro-2-nitro-benzoic acid;Chlornitrobenzoesaure;chloro-2-nitrobenzoic acid;3-chloro2-nitrobenzoic acid;SCHEMBL206197;DTXSID70197259;GEO-00754;TD1204;3-Chloro-2-nitrobenzoic acid, 97%;AKOS005254524;AB00833;AC-3191;CS-W002020;DS-0880;BP-11473;SY005029;AM20060319;C0988;FT-0615358;EN300-98788;W-106066

Chemical Property of 3-Chloro-2-nitrobenzoic acid

Chemical Property:

• Appearance/Colour: almost white to beige crystalline powder
• Vapor Pressure: 5.5E-06mmHg at 25°C
• Melting Point: 237-239 °C(lit.)
• Refractive Index: 1.6000 (estimate)
• Boiling Point: 365.552 °C at 760 mmHg
• PKA: 1.82±0.10(Predicted)
• Flash Point: 174.88 °C
• PSA: 83.12000
• Density: 1.603 g/cm³
• LogP: 2.46960
• Storage Temp.: Room temperature.
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• Water Solubility.: 0.47g/L(25 oC)
• XLogP3: 1.9
• 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:

99.9% ^*data from raw suppliers

3-Chloro-2-nitrobenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39-24/25-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C(=O)O
• Uses: 3-Chloro-2-nitrobenzoic acid has been used in the preparation of:2-amino-3-chlorobenzonitrile3-chloro-2-nitrobenzaldehyde

Technology Process of 3-Chloro-2-nitrobenzoic acid

There total 15 articles about 3-Chloro-2-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: 84.9%

2-amino-3-chlorobenzoic acid (6388-47-2) → 3-chloro-2-nitro-benzoic acid (4771-47-5)

Guidance literature:

With sodium perborate; titanium(IV) hydroxide; acetic acid; at 85 - 90 ℃; for 1h; Temperature; Inert atmosphere;

Reference yield:

3-chlorobenzoate (535-80-8) → 5-chloro-2-nitrobenzoic acid (2516-95-2) + 3-chloro-2-nitro-benzoic acid (4771-47-5)

Guidance literature:

With nitric acid;

Reference yield:

3-chloro-2-nitrotoluene (5367-26-0) → 3-chloro-2-nitro-benzoic acid (4771-47-5)

Guidance literature:

With potassium permanganate; water; magnesium sulfate;

upstream raw materials:

3-chloro-2-nitrotoluene

3-chlorobenzoate

2-Nitroso-3-chlor-toluol

nitric acid

Downstream raw materials:

2-amino-3-chlorobenzoic acid

2-Cyclohexyl-1-[(E)-cyclohexylimino]-1,2,3a,4,9,10-hexahydro-2,9,10a-triaza-cyclopenta[b]fluoren-3-one

2-(3-Chloro-2-nitro-benzoyl)-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid ethyl ester

3-chloro-2-nitro-benzoic acid methyl ester

Refernces

• 1、 Dong, Kui-Kui,Zhou, Hua-Hong,Guo, A-Rong,Chen, Tian,Wang, Yu-Liang. "Synthesis of novel quinazolinone derivatives with methyl (E)-2-(3-methoxy)acrylate moiety". . p. 1039 - 1042. Retrieved 2013/05/08.