2-Chloro-4-nitrobenzoic acid

Base Information

• Chemical Name: 2-Chloro-4-nitrobenzoic acid
• CAS No.: 99-60-5
• Molecular Formula: C7H4ClNO4
• Molecular Weight: 201.566
• Hs Code.: 29163900
• European Community (EC) Number: 202-771-0
• NSC Number: 150
• UNII: 2NCV59M7PS
• DSSTox Substance ID: DTXSID2059198
• Nikkaji Number: J41.196E
• Wikidata: Q72455729
• ChEMBL ID: CHEMBL4160413
• Mol file: 99-60-5.mol

Synonyms:2-chloro-4-nitrobenzoic acid

Chemical Property of 2-Chloro-4-nitrobenzoic acid

Chemical Property:

• Appearance/Colour: white or straw yellow crystal powder
• Vapor Pressure: 7.04E-06mmHg at 25°C
• Melting Point: 136-140 °C(lit.)
• Refractive Index: 1.6000 (estimate)
• Boiling Point: 362.2 °C at 760 mmHg
• PKA: pK1: 1.96 (25°C)
• Flash Point: 172.8 °C
• PSA: 83.12000
• Density: 1.602 g/cm³
• LogP: 2.46960
• Storage Temp.: Store below +30°C.
• Water Solubility.: 1 g/L (20 ºC)
• XLogP3: 2
• 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%, ^*data from raw suppliers

2-Chloro-4-nitrobenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38-41-37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 2-Chloro-4-nitrobenzoic acid

There total 20 articles about 2-Chloro-4-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: 96.0%

2-chloro-4-nitro-6-hydroxyisopropylbenzene → 2-chloro-4-nitrobenzoic acid (99-60-5)

Guidance literature:

2-chloro-4-nitro-6-hydroxyisopropylbenzene; With 4-methyl-morpholine; at 46 ℃; for 1.16667h;

With titanium tetra-n-propoxide; at 55 ℃; for 1.83333h;

Reference yield: 85.0%

2-chloro-4-nitrobenzaldehyde (5568-33-2) → 2-chloro-4-nitrobenzoic acid (99-60-5)

Guidance literature:

With copper(II) oxide; dihydrogen peroxide; In acetonitrile; at 60 ℃; for 2.5h; Green chemistry;

DOI:10.1039/c4ra01683a

Reference yield:

2-chloro-4-nitrotoluene (121-86-8) → 2-chloro-4-nitrobenzaldehyde (5568-33-2) + 2-chloro-4-nitrobenzoic acid (99-60-5) + (2-chloro-4-nitrophenyl)methanol (52301-88-9)

Guidance literature:

2-chloro-4-nitrotoluene; With 5,10,15,20-tetrakis(4-methylphenyl)porphyrinatocopper(II); C₄₀H₃₂MnN₈; oxygen; cobalt(II) diacetate tetrahydrate; acetic acid; at 130 ℃; under 5250.53 Torr;

With water; at 83 ℃; under 3750.38 Torr;

upstream raw materials:

2-chloro-4-nitrotoluene

2-chloro-4-nitrobenzaldehyde

4-nitro-2-chlorobenzonitrile

2-chloro-4-nitrobenzoyl chloride

Downstream raw materials:

methyl 2-chloro-4-nitrobenzoate

2-(6-methoxy-[3]pyridylamino)-4-nitro-benzoic acid

4-nitro-2-p-tolyloxy-benzoic acid

3,3'-dichloro-4,4'-azobenzenedicarboxylic acid

Refernces

• 1、 -. "Combined production method for substituted benzaldehyde, substituted benzyl alcohol and substituted benzoic acid". Paragraph 0081; 0082. . Retrieved 2017/01/31.
• 2、 Seoud, Omar A. El,Menegheli, Paulo,Pires, Paulo A. R.,Kiyan, Nilo Z.. "KINETICS AND MECHANISM OF THE IMIDAZOLE-CATALYSED HYDROLYSIS OF SUBSTITUTED N-BENZOYLIMIDAZOLES". . p. 431 - 436. Retrieved 2007/10/02.