3-Methoxy-4-nitrobenzoic acid

Base Information

• Chemical Name: 3-Methoxy-4-nitrobenzoic acid
• CAS No.: 5081-36-7
• Molecular Formula: C8 H7 N O5
• Molecular Weight: 197.147
• Hs Code.: 29189900
• European Community (EC) Number: 225-793-2
• NSC Number: 148471
• DSSTox Substance ID: DTXSID50198840
• Nikkaji Number: J203.286D
• Wikidata: Q72517216
• Mol file: 5081-36-7.mol

Synonyms:3-Methoxy-4-nitrobenzoic acid;5081-36-7;4-Nitro-3-methoxybenzoic acid;Benzoic acid, 3-methoxy-4-nitro-;MFCD00007353;EINECS 225-793-2;4-Nitro-m-anisic Acid;3-Methoxy-4-nitrobenzoicAcid;3-methoxy-4-nitro-benzoic acid;NSC148471;SCHEMBL223878;3-methoxy4-nitro-benzoic acid;DTXSID50198840;3-(methyloxy)-4-nitrobenzoic acid;BCP06468;GEO-01715;3-Methoxy-4-nitrobenzoic acid, 98%;AKOS005254727;CS-W007961;GS-6828;NSC 148471;NSC-148471;AC-22303;SY008521;AM20050238;FT-0601398;M2083;EN300-62791;4-AMino-3-Methoxybenzoic acid (Methyl, ethyl);A20390;W-105929;4-Nitro-m-anisic acid;F0001-1329;Z118458740

Chemical Property of 3-Methoxy-4-nitrobenzoic acid

Chemical Property:

• Appearance/Colour: light yellow to beige crystalline powder
• Vapor Pressure: 2.78E-07mmHg at 25°C
• Melting Point: 233-235 °C(lit.)
• Refractive Index: 1.5700 (estimate)
• Boiling Point: 404.9 °C at 760 mmHg
• PKA: 3.30±0.10(Predicted)
• Flash Point: 198.7 °C
• PSA: 92.35000
• Density: 1.43 g/cm³
• LogP: 1.82480
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Insoluble in water.
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 197.03242232
• Heavy Atom Count: 14
• Complexity: 236

Purity/Quality:

99% ^*data from raw suppliers

3-Methoxy-4-nitrobenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 36/37/38
• Safety Statements: 24/25

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: COC1=C(C=CC(=C1)C(=O)O)[N+](=O)[O-]
• Uses: 3-Methoxy-4-nitrobenzoic acid was used in detection of nitroaromatic compounds by CdSe- quantum dots capped with polyamidoamine dendrimer-1,12-diaminododecane core-generation 4 nanocomposites. It was used in the synthesis of vorozole derivatives.

Technology Process of 3-Methoxy-4-nitrobenzoic acid

There total 20 articles about 3-Methoxy-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: 100.0%

3-methoxy-4-nitrotoluene (38512-82-2) → 3-methoxy-4-nitrobenzoic acid (5081-36-7)

Guidance literature:

With potassium permanganate; sodium carbonate; In water; for 1.5h; Heating;

DOI:10.1021/jo01299a041

Reference yield: 100.0%

methanol (67-56-1) + 3-fluoro-4-nitrobenzoic acid (403-21-4) → 3-methoxy-4-nitrobenzoic acid (5081-36-7)

Guidance literature:

methanol; With sodium methylate; In tetrahydrofuran; at 0 ℃; for 0.25h; Inert atmosphere;

3-fluoro-4-nitrobenzoic acid; In tetrahydrofuran; at 0 - 25 ℃; for 1h; Inert atmosphere;

Reference yield: 96.0%

methyl 3-methoxy-4-nitrobenzoate (5081-37-8) → 3-methoxy-4-nitrobenzoic acid (5081-36-7)

Guidance literature:

With water; In methanol; for 2h; Reflux;

upstream raw materials:

3-methoxy-4-nitrotoluene

3-hydroxy-4-nitro-benzoic acid

3-methoxy-4-nitrobenzaldehyde

3-(3-Methoxy-4-nitrophenyl)-2-propenoic acid

Downstream raw materials:

diethyl N-(3-methoxy-4-nitrobenzoyl)-L-glutamate

methyl 3-methoxy-4-nitrobenzoate

1-(4-amino-3-methoxybenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine

7-chloro-1-(3-methoxy-4-nitrobenzoyl)-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine

Refernces

• 1、 Durcik, Martina,Tammela, P?ivi,Baran?oková, Michaela,Toma?i?, Tihomir,Ila?, Janez,Kikelj, Danijel,Zidar, Nace. "Synthesis and Evaluation of N-Phenylpyrrolamides as DNA Gyrase B Inhibitors". . p. 186 - 198. Retrieved 2018/02/06.
• 2、 Raj, Ganesh V.,Sareddy, Gangadhara Reddy,Ma, Shihong,Lee, Tae-Kyung,Viswanadhapalli, Suryavathi,Li, Rui,Liu, Xihui,Murakami, Shino,Chen, Chien-Cheng,Lee, Wan-Ru,Mann, Monica,Krishnan, Samaya Rajeshwari,Manandhar, Bikash,Gonugunta, Vijay K.,Strand, Douglas,Tekmal, Rajeshwar Rao,Ahn, Jung-Mo,Vadlamudi, Ratna K.. "Estrogen receptor coregulator binding modulators (ERXs) effectively target estrogen receptor positive human breast cancers". supporting information. . Retrieved 2017/09/18.