2-Methyl-3-nitrobenzaldehyde

Base Information

• Chemical Name: 2-Methyl-3-nitrobenzaldehyde
• CAS No.: 23876-12-2
• Molecular Formula: C8H7 N O3
• Molecular Weight: 165.148
• Hs Code.: 2913000090
• European Community (EC) Number: 846-464-5
• NSC Number: 95687
• DSSTox Substance ID: DTXSID90294274
• Wikidata: Q82033485
• Mol file: 23876-12-2.mol

Synonyms:2-methyl-3-nitrobenzaldehyde;23876-12-2;Benzaldehyde, 2-methyl-3-nitro-;NSC95687;NCIOpen2_001859;SCHEMBL309894;2-methyl-3-nitro-benzaldehyde;DTXSID90294274;ATLCWADLCUCTLL-UHFFFAOYSA-N;3-formyl-2-methyl-1-nitrobenzene;YAA87612;NSC-95687;AKOS006229334;CS-0380557;EN300-344100;F76933;A1-08510;Z1198173756

Chemical Property of 2-Methyl-3-nitrobenzaldehyde

Chemical Property:

• Vapor Pressure: 0.00536mmHg at 25°C
• Boiling Point: 274.6°Cat760mmHg
• Flash Point: 128.8°C
• PSA: 62.89000
• Density: 1.278g/cm³
• LogP: 2.23890
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 165.042593085
• Heavy Atom Count: 12
• Complexity: 187

Purity/Quality:

99% ^*data from raw suppliers

2-Methyl-3-nitrobenzaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC=C1[N+](=O)[O-])C=O

Technology Process of 2-Methyl-3-nitrobenzaldehyde

There total 9 articles about 2-Methyl-3-nitrobenzaldehyde 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: 94.0%

(2-methyl-3-nitrophenyl)methanol (23876-13-3) → 3-formyl-2-methyl-1-nitrobenzene (23876-12-2)

Guidance literature:

With oxalyl dichloride; dimethyl sulfoxide; triethylamine; In dichloromethane; at 20 ℃; for 16h;

DOI:10.1021/jm030551a

Reference yield:

2,3-dimethylnitrobenzene (83-41-0) → 2-methyl-3-nitrobenzic acid (1975-50-4) + (2-methyl-3-nitrophenyl)methanol (23876-13-3) + 3-formyl-2-methyl-1-nitrobenzene (23876-12-2)

Guidance literature:

2,3-dimethylnitrobenzene; With C₈₈H₆₄CrMnN₁₆O; cobalt isooctanoate; oxygen; 4-methyl-2-hydroxy-1(H)-isoindole-1,3-dione; at 100 ℃; under 750.075 Torr;

With water; at 50 ℃; under 750.075 Torr;

Reference yield:

2-methyl-3-nitrobenzic acid (1975-50-4) → 3-formyl-2-methyl-1-nitrobenzene (23876-12-2)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium tetrahydroborate / tetrahydrofuran / 0.5 h / 20 °C

1.2: 72 h / 20 °C / Cooling with ice

2.1: manganese(IV) oxide / chloroform / 5 h / Reflux

With manganese(IV) oxide; sodium tetrahydroborate; In tetrahydrofuran; chloroform;

upstream raw materials:

2-methyl-3-nitro-benzaldehyde dimethylacetal

2-methylphenyl aldehyde

Cyclohexyl-[1-(2-methyl-3-nitro-phenyl)-meth-(E)-ylidene]-amine

2-methyl-3-nitrobenzol-1-methandiol diacetate

Downstream raw materials:

4-[hydroxy(2-methyl-3-nitrophenyl)methyl]-N,N-dimethyl-1H-imidazole-1-sulfonamide

4-(3-amino-2-methylbenzyl)imidazole-1-sulfonic acid dimethylamide

4-(2-methyl-3-nitrobenzyl)imidazole-1-sulfonic acid dimethylamide

3-(difluoromethyl)-2-methyl-1-aminobenzene

Refernces

• 1、 Ragusa, Giulio,Gómez-Ca?as, María,Morales, Paula,Hurst, Dow P.,Deligia, Francesco,Pazos, Ruth,Pinna, Gerard A.,Fernández-Ruiz, Javier,Goya, Pilar,Reggio, Patricia H.,Jagerovic, Nadine,García-Arencibia, Moisés,Murineddu, Gabriele. "Synthesis, pharmacological evaluation and docking studies of pyrrole structure-based CB2 receptor antagonists". . p. 651 - 667. Retrieved 2015/08/04.
• 2、 -. "TETRAZOLINONE COMPOUND AND APPLICATIONS THEREOF". Paragraph 0810. . Retrieved 2015/11/24.