2-Chloro-1-iodo-3-methylbenzene

Base Information

• Chemical Name: 2-Chloro-1-iodo-3-methylbenzene
• CAS No.: 116632-40-7
• Molecular Formula: C7H6ClI
• Molecular Weight: 252.482
• DSSTox Substance ID: DTXSID60590795
• Wikidata: Q72452699
• Mol file: 116632-40-7.mol

Synonyms:2-chloro-1-iodo-3-methylbenzene;116632-40-7;1-Iodo-2-chloro-3-methyl-benzene;Benzene, 2-chloro-1-iodo-3-methyl-;2-CHLORO-3-IODOTOLUENE;1-Iodo-2-chloro-3-methylbenzene;Methyl-chlor-jod-benzol;SCHEMBL2264760;DTXSID60590795;MFCD06797214;AKOS015914431;DS-17615;DB-060898;CS-0134701;D82348

Chemical Property of 2-Chloro-1-iodo-3-methylbenzene

Chemical Property:

• Boiling Point: 248.9±20.0 °C(Predicted)
• PSA: 0.00000
• Density: 1.806±0.06 g/cm3(Predicted)
• LogP: 3.25300
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 251.92028
• Heavy Atom Count: 9
• Complexity: 94.9

Purity/Quality:

97% ^*data from raw suppliers

2-Chloro-1-iodo-3-methylbenzene 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=CC=C1)I)Cl

Technology Process of 2-Chloro-1-iodo-3-methylbenzene

There total 5 articles about 2-Chloro-1-iodo-3-methylbenzene 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: 70.0%

2-chloro-3-methylaniline (29027-17-6) → 2-chloro-1-iodo-3-methylbenzene (116632-40-7)

Guidance literature:

2-chloro-3-methylaniline; With hydrogenchloride; In water; for 0.0833333h; Cooling with ice;

With sodium nitrite; In water; for 0.833333h; Cooling with ice;

Reference yield:

→ 1-chloro-4-iodo-2-methylbenzene (116632-41-8) + 2-chloro-6-iodotoluene (42048-11-3) + 2-chloro-1-iodo-3-methylbenzene (116632-40-7) + 3-chloro-4-methyliodobenzene (83846-48-4)

Guidance literature:

Reference yield:

2-chloro-3-nitrotoluene (3970-40-9) → 2-chloro-1-iodo-3-methylbenzene (116632-40-7)

Guidance literature:

Multi-step reaction with 2 steps

1.1: iron; hydrogenchloride / ethanol / 1.5 h / Inert atmosphere; Reflux

2.1: hydrogenchloride / water / Inert atmosphere

2.2: 0.5 h / 0 - 10 °C / Inert atmosphere

With hydrogenchloride; iron; In ethanol; water;

DOI:10.1021/ol5019163

upstream raw materials:

2-chloro-3-methylaniline

2-chloro-3-nitrotoluene