3-Chloro-5-nitrobenzoic acid

Base Information

• Chemical Name: 3-Chloro-5-nitrobenzoic acid
• CAS No.: 34662-36-7
• Molecular Formula: C7H4ClNO4
• Molecular Weight: 201.566
• Hs Code.: 2916399090
• European Community (EC) Number: 866-360-3
• NSC Number: 6112
• DSSTox Substance ID: DTXSID90278110
• Nikkaji Number: J169.155D
• Wikidata: Q82009724
• Mol file: 34662-36-7.mol

Synonyms:3-Chloro-5-nitrobenzoic acid;34662-36-7;3-chloro-5-nitro-benzoic acid;Benzoic acid, 3-chloro-5-nitro-;MFCD09263224;NSC6112;3-Chloro-5-nitrobenzoicacid;SCHEMBL2002587;DTXSID90278110;AMY20277;NSC 6112;NSC-6112;STL220829;AKOS009486983;AB50171;AC-3305;DS-16943;SY004578;CS-0042806;FT-0701525;4-(CYANOMETHYL)PHENYLN-PHENYLCARBAMATE;EN300-80821;A822336;AR-362/43519185

Chemical Property of 3-Chloro-5-nitrobenzoic acid

Chemical Property:

• Vapor Pressure: 1.56E-05mmHg at 25°C
• Refractive Index: 1.627
• Boiling Point: 351.1 °C at 760 mmHg
• PKA: 3.11±0.10(Predicted)
• Flash Point: 166.1 °C
• PSA: 83.12000
• Density: 1.602 g/cm³
• LogP: 2.46960
• Storage Temp.: Room temperature.
• 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%min ^*data from raw suppliers

3-Chloro-5-nitrobenzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1[N+](=O)[O-])Cl)C(=O)O
• Uses: 3-Chloro-5-nitrobenzoic acid

Technology Process of 3-Chloro-5-nitrobenzoic acid

There total 15 articles about 3-Chloro-5-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: 95.0%

(3-carboxy-5-nitrophenyl)boronic acid (101084-81-5) → 3-chloro-5-nitrobenzoic acid (34662-36-7)

Guidance literature:

With N-chloro-succinimide; copper(l) chloride; In acetonitrile; at 80 ℃; for 18h;

DOI:10.1021/0l9029337

Reference yield:

3-amino-5-nitro-benzoic acid (618-84-8) → 3-chloro-5-nitrobenzoic acid (34662-36-7)

Guidance literature:

With hydrogenchloride; sodium nitrite; copper(l) chloride; In water; at 20 - 70 ℃; for 3.5h;

Reference yield:

1-nitro-3-chloro-5-cyanobenzene (34662-30-1) → 3-chloro-5-nitrobenzoic acid (34662-36-7)

Guidance literature:

With sulfuric acid; water; at 150 ℃; for 2h; Inert atmosphere;

DOI:10.1021/jm900012a

upstream raw materials:

1-chloro-2-methyl-4-nitrobenzene

2-chloro-5-nitro-3-ethylbenzene

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

ortho-ethylaniline

Downstream raw materials:

3-chloro-5-nitro-benzoic acid methyl ester

N-(3-chloro-5-(((4-cyano-3-methyl-1-phenyl-1H-pyrazol-5-yl)amino)methyl)phenyl)propionamide

3-chloro-5-propionamidobenzoic acid

N-(3-chloro-5-(hydroxymethyl)phenyl)propionamide

Refernces

• 1、 Mizuhara, Tsukasa,Kato, Takayuki,Hirai, Atsushi,Kurihara, Hideki,Shimada, Yasuhiro,Taniguchi, Masahiko,Maeta, Hideki,Togami, Hiroaki,Shimura, Kazuya,Matsuoka, Masao,Okazaki, Shiho,Takeuchi, Tomoki,Ohno, Hiroaki,Oishi, Shinya,Fujii, Nobutaka. "Structure-activity relationship study of phenylpyrazole derivatives as a novel class of anti-HIV agents". . p. 4557 - 4561. Retrieved 2013/08/23.
• 2、 Menzella, Hugo G.,Tran, Thomas-Toan,Carney, John R.,Lau-Wee, Janice,Galazzo, Jorge,Reeves, Christopher D.,Carreras, Christopher,Mukadam, Sophie,Eng, Sara,Zhong, Ziyang,Timmermans, Pieter B. M. W. M.,Murli, Sumati,Ashley, Gary W.. "Potent non-benzoquinone ansamycin heat shock protein 90 inhibitors from genetic engineering of Streptomyces hygroscopicus". supporting information; experimental part. p. 1518 - 1521. Retrieved 2010/02/28.