3-Methyl-2-nitrobenzaldehyde

Base Information

• Chemical Name: 3-Methyl-2-nitrobenzaldehyde
• CAS No.: 5858-27-5
• Molecular Formula: C8H7NO3
• Molecular Weight: 165.148
• Hs Code.: 2913000090
• European Community (EC) Number: 887-188-5
• DSSTox Substance ID: DTXSID90544160
• Nikkaji Number: J2.362.287D
• Wikidata: Q82421179
• Mol file: 5858-27-5.mol

Synonyms:3-Methyl-2-nitrobenzaldehyde;5858-27-5;3-Methyl-2-nitro-benzaldehyde;MFCD08703364;Benzaldehyde, 3-methyl-2-nitro-;o-Nitro-m-methylbenzaldehyd;SCHEMBL722136;DTXSID90544160;HAGUMWGXABFJMN-UHFFFAOYSA-N;CL9327;AKOS006227929;AKOS015996119;AB48483;SB37801;858-27-5;AS-46294;CS-0106985;EN300-300698;Z1198181686

Chemical Property of 3-Methyl-2-nitrobenzaldehyde

Chemical Property:

• Vapor Pressure: 0.002mmHg at 25°C
• Refractive Index: 1.603
• Boiling Point: 291.294°C at 760 mmHg
• Flash Point: 141.425°C
• PSA: 62.89000
• Density: 1.278g/cm³
• LogP: 2.23890
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 1.6
• 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

3-METHYL-2-NITROBENZALDEHYDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Methyl-2-nitrobenzaldehyde

There total 4 articles about 3-Methyl-2-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: 93.0%

2-nitro-3-tetrahydropyran-2-yloxymethyltoluene (522638-27-3) → 3-methyl-2-nitro-benzaldehyde (5858-27-5)

Guidance literature:

With chromium(VI) oxide; HZSM-5 zeolite; for 0.0333333h; microwave irradiation;

DOI:10.1080/10426500214895

Reference yield: 89.0%

2-methyl-6-hydroxymethyl-1-nitrobenzene (80866-76-8) → 3-methyl-2-nitro-benzaldehyde (5858-27-5)

Guidance literature:

With pyridinium chlorochromate; In dichloromethane; for 2h;

DOI:10.1002/jhet.5570230347

Reference yield:

3-methyl-2-nitrobenzoic acid (5437-38-7) → 3-methyl-2-nitro-benzaldehyde (5858-27-5)

Guidance literature:

Multi-step reaction with 3 steps

1: SOCl₂, DMF

2: 61 percent / NaBH₄ / dimethylformamide; tetrahydrofuran / 3 h / Ambient temperature

3: 89 percent / pyridinium chlorochromate / CH₂Cl₂ / 2 h

With sodium tetrahydroborate; thionyl chloride; N,N-dimethyl-formamide; pyridinium chlorochromate; In tetrahydrofuran; dichloromethane; N,N-dimethyl-formamide;

DOI:10.1002/jhet.5570230347

upstream raw materials:

2-methyl-6-hydroxymethyl-1-nitrobenzene

2-nitro-3-tetrahydropyran-2-yloxymethyltoluene

3-methyl-2-nitrobenzoic acid

3-methyl-2-nitrobenzoyl chloride

Downstream raw materials:

3-methyl-2-nitrobenzoic acid

7-formyl-2,1-benzisoxazole

7-(4-tolylsulfonylmethyl)-2,1-benzisoxazole