4-Iodo-2-methyl-1-nitrobenzene

Base Information

• Chemical Name: 4-Iodo-2-methyl-1-nitrobenzene
• CAS No.: 52415-00-6
• Molecular Formula: C7H6INO2
• Molecular Weight: 263.035
• Hs Code.: 2904909090
• DSSTox Substance ID: DTXSID50539779
• Nikkaji Number: J1.627.208F
• Wikidata: Q82415582
• Mol file: 52415-00-6.mol

Synonyms:4-IODO-2-METHYL-1-NITROBENZENE;52415-00-6;5-Iodo-2-nitrotoluene;Benzene, 4-iodo-2-methyl-1-nitro-;3-iodo-6-nitrotoluene;4-iodo-2-methylnitrobenzene;SCHEMBL6693481;DTXSID50539779;CCA41500;LH0067;MFCD08234827;AKOS010054463;CS-16483;2,4-DIMETHYL-3-FLUOROBENZYLALCOHOL;CS-0098648;D71992;EN300-117185

Chemical Property of 4-Iodo-2-methyl-1-nitrobenzene

Chemical Property:

• PSA: 45.82000
• LogP: 3.03100
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 262.94433
• Heavy Atom Count: 11
• Complexity: 157

Purity/Quality:

98.5% ^*data from raw suppliers

4-Iodo-2-methyl-1-nitro-benzene 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 4-Iodo-2-methyl-1-nitrobenzene

There total 3 articles about 4-Iodo-2-methyl-1-nitrobenzene 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: 81.6%

4-nitro-3-methylaniline (611-05-2) → 4-iodo-2-methyl-1-nitro-benzene (52415-00-6)

Guidance literature:

4-nitro-3-methylaniline; With sulfuric acid; sodium nitrite; In water; at 0 ℃; for 0.166667h;

With potassium iodide; In water; at 0 - 20 ℃; for 3.66667h;

DOI:10.1039/c2ob25701g

Reference yield:

1-amino-3-methylbenzene (108-44-1) → 4-iodo-2-methyl-1-nitro-benzene (52415-00-6)

Guidance literature:

Multi-step reaction with 2 steps

1.1: guanidine nitrate / sulfuric acid / 1 h / 0 - 5 °C

2.1: sulfuric acid; sodium nitrite / water / 0.17 h / 0 °C

2.2: 3.67 h / 0 - 20 °C

With sulfuric acid; guanidine nitrate; sodium nitrite; In sulfuric acid; water;

DOI:10.1039/c2ob25701g

Reference yield:

p-nitrobenzene iodide (636-98-6) → 4-iodo-2-methyl-1-nitro-benzene (52415-00-6)

Guidance literature:

With 2,3-dicyano-5,6-dichloro-p-benzoquinone; Yield given. Multistep reaction. Yields of byproduct given; 1.) THF, -70 deg C, 10 min, 2.) 3 h, 0 deg C;

DOI:10.1016/S0040-4039(00)98482-X

upstream raw materials:

4-nitro-3-methylaniline

p-nitrobenzene iodide

1-amino-3-methylbenzene

Downstream raw materials:

2-methyl-4-trifluoromethylnitrobenzene

3-methyl-4-nitrobiphenyl

5-iodo-2-nitrobenzoic acid

2-amino-5-iodobenzoic acid

Refernces

• 1、 Bao, Chunyan,Jin, Ming,Li, Bo,Xu, Yaodong,Jin, Jingyan,Zhu, Linyong. "Long conjugated 2-nitrobenzyl derivative caged anticancer prodrugs with visible light regulated release: Preparation and functionalizations". supporting information; experimental part. p. 5238 - 5244. Retrieved 2012/08/08.