Methyl 3-nitro-1-naphthoate

Base Information

• Chemical Name: Methyl 3-nitro-1-naphthoate
• CAS No.: 13772-63-9
• Molecular Formula: C12H9NO4
• Molecular Weight: 231.208
• Hs Code.: 2916399090
• European Community (EC) Number: 866-752-4
• NSC Number: 92791
• DSSTox Substance ID: DTXSID30293887
• Wikidata: Q82032883
• Mol file: 13772-63-9.mol

Synonyms:methyl 3-nitro-1-naphthoate;13772-63-9;methyl 3-nitronaphthalene-1-carboxylate;3-Nitro-naphthalene-1-carboxylic acid methyl ester;1-Naphthalenecarboxylic acid, 3-nitro-, methyl ester;MFCD00085480;Methyl3-Nitro-1-naphthoate;NSC92791;SCHEMBL2152969;DTXSID30293887;QFUDSCNJHFVWIB-UHFFFAOYSA-N;NSC-92791;SB33209;AC-29530;CS-11990;SY034733;CS-0150853;FT-0758041;EN300-179867;Y10095;A886409

Chemical Property of Methyl 3-nitro-1-naphthoate

Chemical Property:

• Vapor Pressure: 2.38E-06mmHg at 25°C
• Boiling Point: 391.9°Cat760mmHg
• Flash Point: 184.5°C
• PSA: 72.12000
• Density: 1.334g/cm³
• LogP: 3.05780
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 231.05315777
• Heavy Atom Count: 17
• Complexity: 312

Purity/Quality:

97% ^*data from raw suppliers

Methyl3-nitro-1-naphthoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC(=CC2=CC=CC=C21)[N+](=O)[O-]

Technology Process of Methyl 3-nitro-1-naphthoate

There total 6 articles about Methyl 3-nitro-1-naphthoate 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: 90.0%

diazomethane (186581-53-3,908094-01-9,334-88-3) + 3-nitro-1-naphthoic acid (4507-84-0) → methyl 3-nitro-5,6,7,8-tetrahydro-1-naphthoate (13772-63-9)

Guidance literature:

In 1,2-dimethoxyethane; diethyl ether;

DOI:10.1021/jo00276a019

Reference yield:

methanol (67-56-1) + 3-nitro-1-naphthoic acid (4507-84-0) → methyl 3-nitro-5,6,7,8-tetrahydro-1-naphthoate (13772-63-9)

Guidance literature:

With sulfuric acid;

DOI:10.1021/ja00978a038

Reference yield:

3-nitro-1-naphthoic acid (4507-84-0) → methyl 3-nitro-5,6,7,8-tetrahydro-1-naphthoate (13772-63-9)

Guidance literature:

Multi-step reaction with 2 steps

1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 3 h / 0 - 20 °C

2: dichloromethane / 1 h

With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane;

upstream raw materials:

diazomethane

3-nitro-1-naphthoic acid

methanol

3-nitro-1,8-naphthalic anhydride

Downstream raw materials:

3-nitro-1-naphthoic acid

1-bromo-3-fluoro-naphthalene

3-fluoronaphthalene-1-carboxylic acid

methyl 3-[(3R)-4-{[1-(3-ethoxyphenyl)-2-(4-methylphenyl)-1H-imidazol-4-yl]carbonyl}-3-(hydroxymethyl)piperazin-1-yl]-1-naphthoate

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