Methyl 3-fluoro-4-nitrobenzoate

Base Information

• Chemical Name: Methyl 3-fluoro-4-nitrobenzoate
• CAS No.: 185629-31-6
• Molecular Formula: C8H6FNO4
• Molecular Weight: 199.138
• Hs Code.: 2916399090
• European Community (EC) Number: 642-739-7
• DSSTox Substance ID: DTXSID00343863
• Wikidata: Q72490811
• Mol file: 185629-31-6.mol

Synonyms:Methyl 3-fluoro-4-nitrobenzoate;185629-31-6;Methyl 3-Fluoro-4-nitrobenzenecarboxylate;3-Fluoro-4-nitrobenzoic acid methyl ester;Benzoic acid, 3-fluoro-4-nitro-, methyl ester;MFCD08444027;Methyl3-fluoro-4-nitrobenzenecarboxylate;SCHEMBL5934;methyl 3-fluro-4nitrobenzoate;SCHEMBL13676425;DTXSID00343863;CS-M0953;Methyl 3-fluoro-4-nitrobenzoate #;CL4112;AKOS005072443;AC-7551;EA-0714;SY007424;3-fluoro-4 nitro benzoic acid methylester;3-Fluoro-4-nitro-benzoic acid methyl ester;AM20061017;FT-0648881;EN300-130933;M04159;W-206335;methyl 3-fluoro-4-nitrobenzenecarboxylate, AldrichCPR

Chemical Property of Methyl 3-fluoro-4-nitrobenzoate

Chemical Property:

• Melting Point: 59-61 °C
• Boiling Point: 314.6 °C at 760 mmHg
• Flash Point: 144.1 °C
• PSA: 72.12000
• Density: 1.388 g/cm³
• LogP: 2.04370
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 199.02808583
• Heavy Atom Count: 14
• Complexity: 240

Purity/Quality:

98% ^*data from raw suppliers

Methyl3-Fluoro-4-nitrobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 3-fluoro-4-nitrobenzoate

There total 7 articles about Methyl 3-fluoro-4-nitrobenzoate 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: 100.0%

3-fluoro-4-nitrobenzoic acid (403-21-4) + diazomethyl-trimethyl-silane (18107-18-1) → methyl 3-fluoro-4-nitrobenzoate (185629-31-6)

Guidance literature:

In methanol; hexane; dichloromethane; at 20 ℃; for 0.666667h; Product distribution / selectivity;

Reference yield: 99.0%

methanol (67-56-1) + 3-fluoro-4-nitrobenzoic acid (403-21-4) → methyl 3-fluoro-4-nitrobenzoate (185629-31-6)

Guidance literature:

With acetyl chloride; Reflux;

DOI:10.1016/j.bmc.2009.01.019

Reference yield: 97.0%

3-fluoro-4-nitrobenzoic acid (403-21-4) → methyl 3-fluoro-4-nitrobenzoate (185629-31-6)

Guidance literature:

With thionyl chloride; In methanol; hexane; N,N-dimethyl-formamide; toluene;

upstream raw materials:

methanol

3-fluoro-4-nitrobenzoic acid

3-fluoro-4-nitrobenzoyl chloride

N-trimethylsilylmethylamine

Downstream raw materials:

methyl 4-amino-3-fluorobenzene carboxylate

ethyl α-cyano-5-methoxycarbonyl-2-nitrophenylacetate

methyl 4-nitro-3-((tetrahydrofuran-3-yl)oxy)benzoate

3-methoxy-4-nitrobenzoic acid

Refernces

• 1、 -. "DIHYDROQUINOXALINE BROMODOMAIN RECOGNITION PROTEIN INHIBITOR, PREPARATION METHOD AND USE THEREOF". Paragraph 0152; 0153; 0154; 0246; 0247. . Retrieved 2020/02/14.
• 2、 -. "NEW CLASS OF DNA GYRASE AND/OR TOPOISOMERASE IV INHIBITORS WITH ACTIVITY AGAINST GRAM-POSITIVE AND GRAM-NEGATIVE BACTERIA". Page/Page column 56-57. . Retrieved 2020/03/29.