Methyl 3-nitrobenzoate

Base Information

• Chemical Name: Methyl 3-nitrobenzoate
• CAS No.: 618-95-1
• Molecular Formula: C8H7NO4
• Molecular Weight: 181.148
• Hs Code.: 29163900
• European Community (EC) Number: 210-573-0
• NSC Number: 1327
• UNII: UWP97MS7EU
• DSSTox Substance ID: DTXSID5060691
• Nikkaji Number: J47.063E
• Wikidata: Q4291746
• Mol file: 618-95-1.mol

Synonyms:Methyl 3-nitrobenzoate;618-95-1;3-Nitrobenzoic Acid Methyl Ester;Methyl m-nitrobenzoate;Benzoic acid, 3-nitro-, methyl ester;m-Nitrobenzoic acid, methyl ester;Benzoic acid, m-nitro-, methyl ester;Methyl-m-nitrobenzoate;3-nitro-benzoic acid methyl ester;MFCD00007250;UWP97MS7EU;AI3-08853;NSC 1327;NSC-1327;EINECS 210-573-0;3-NITRO-BENZOICACIMETHYLESTER;methyl 3-nitro-benzoate;Methyl meta-nitrobenzoate;UNII-UWP97MS7EU;3-Nitrobenzoic acid methyl;Methyl 3-nitrobenzoate, 99%;SCHEMBL1572442;3-O2N-C6H4-COOCH3;DTXSID5060691;NSC1327;STK397386;AKOS000313778;CS-W017167;CS-17374;SY036785;FT-0628575;N0157;EN300-15480;1-[2-(AMMONIOOXY)ETHOXY]BENZENECHLORIDE;A833473;AG-205/32711022;J-512970;Q4291746;Z19668576;F1685-0403

Chemical Property of Methyl 3-nitrobenzoate

Chemical Property:

• Appearance/Colour: beige crystalline powder
• Vapor Pressure: 0.00293mmHg at 25°C
• Melting Point: 78-80 °C(lit.)
• Refractive Index: 1.553
• Boiling Point: 284.7 °C at 760 mmHg
• Flash Point: 136.8 °C
• PSA: 72.12000
• Density: 1.301 g/cm³
• LogP: 1.90460
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: insoluble
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 181.03750770
• Heavy Atom Count: 13
• Complexity: 211

Purity/Quality:

99.0% min ^*data from raw suppliers

Methyl 3-Nitrobenzoate >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC(=CC=C1)[N+](=O)[O-]
• Uses: Methyl 3-nitrobenzoate was used in the preparation of iodoarene.

Technology Process of Methyl 3-nitrobenzoate

There total 88 articles about Methyl 3-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: 99.0%

methanol (67-56-1) + 3-nitrobenzoic acid (121-92-6) → methyl 3-nitrobenzoate (618-95-1)

Guidance literature:

With 4-methyl-morpholine; 2-chloro-4-methoxy-6-(N-phenylbenzamido)-1,3,5-triazine; at 20 ℃; for 1h;

Reference yield: 99.0%

methanol (67-56-1) + 3-nitrophenylglyoxal (6890-77-3) → methyl 3-nitrobenzoate (618-95-1)

Guidance literature:

With oxone; at 65 ℃; for 30h;

DOI:10.1016/j.tet.2015.10.067

Reference yield: 98.0%

methanol (67-56-1) + 3-Nitrobenzyl alcohol (619-25-0) → methyl 3-nitrobenzoate (618-95-1)

Guidance literature:

With sodium carbonate; palladium; silver(l) oxide; at 80 ℃; for 48h; Molecular sieve;

DOI:10.1002/asia.201900566

upstream raw materials:

diazomethane

3-nitrobenzoic acid

benzoic acid methyl ester

3-trifluoromethylnitrobenzene

Downstream raw materials:

N-benzyl-3-nitrobenzamide

Methyl 3-aminobenzoate

1,2-bis(3-(methoxycarbonyl)phenyl)diazene oxide

methyl 5-amino-2-hydroxybenzoate

Refernces

• 1、 -. "Indolone derivative and pharmaceutical application thereof". Paragraph 0040-0046. . Retrieved 2021/03/31.
• 2、 Cao, Xiao,Liu, Fang,Liu, Liwei,Liu, Tingting,Peng, Feng,Wang, Qifan,Xie, Chengwei,Xue, Wei,Yang, Jinsong. "Antibacterial and Antiviral Activities of 1,3,4-Oxadiazole Thioether 4H-Chromen-4-one Derivatives". . p. 11085 - 11094. Retrieved 2021/10/01.